Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/from_cp_whim_feats_no_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/from_cp_whim_feats_no_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv',
 'dataset_type': 'classification',
 'depth': 5,
 'device': device(type='cuda', index=1),
 'dropout': 0.4,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp_whim/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1700,
 'ffn_num_layers': 1,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1700,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/from_cp_whim_feats_no_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp_whim/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp_whim/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=1428, out_features=1, bias=True)
  )
)
Number of parameters = 1,429
Moving model to cuda
Epoch 0
Validation prc-auc = 0.101962
Epoch 1
Validation prc-auc = 0.117659
Epoch 2
Validation prc-auc = 0.180964
Epoch 3
Validation prc-auc = 0.197991
Epoch 4
Loss = 7.0938e-01, PNorm = 1.4092, GNorm = 1.8374, lr_0 = 6.5000e-04
Validation prc-auc = 0.171212
Epoch 5
Validation prc-auc = 0.204292
Epoch 6
Validation prc-auc = 0.224493
Epoch 7
Validation prc-auc = 0.235835
Epoch 8
Validation prc-auc = 0.254616
Epoch 9
Loss = 5.3427e-01, PNorm = 1.4180, GNorm = 1.4419, lr_0 = 9.9743e-04
Validation prc-auc = 0.279642
Epoch 10
Validation prc-auc = 0.301135
Epoch 11
Validation prc-auc = 0.309616
Epoch 12
Validation prc-auc = 0.314525
Epoch 13
Validation prc-auc = 0.365595
Epoch 14
Loss = 5.2389e-01, PNorm = 1.4302, GNorm = 1.3348, lr_0 = 9.8890e-04
Validation prc-auc = 0.353564
Epoch 15
Validation prc-auc = 0.304717
Epoch 16
Validation prc-auc = 0.304523
Epoch 17
Validation prc-auc = 0.351808
Epoch 18
Validation prc-auc = 0.349988
Epoch 19
Loss = 5.4955e-01, PNorm = 1.4367, GNorm = 1.4671, lr_0 = 9.8045e-04
Validation prc-auc = 0.349747
Epoch 20
Validation prc-auc = 0.349170
Epoch 21
Validation prc-auc = 0.338354
Epoch 22
Validation prc-auc = 0.333142
Epoch 23
Validation prc-auc = 0.329724
Epoch 24
Loss = 4.8286e-01, PNorm = 1.4399, GNorm = 1.1445, lr_0 = 9.7207e-04
Validation prc-auc = 0.324632
Epoch 25
Validation prc-auc = 0.319040
Epoch 26
Validation prc-auc = 0.309978
Epoch 27
Validation prc-auc = 0.321023
Epoch 28
Validation prc-auc = 0.314815
Epoch 29
Loss = 4.8382e-01, PNorm = 1.4458, GNorm = 1.5414, lr_0 = 9.6376e-04
Validation prc-auc = 0.315505
Epoch 30
Validation prc-auc = 0.319200
Epoch 31
Validation prc-auc = 0.319624
Epoch 32
Validation prc-auc = 0.324236
Epoch 33
Validation prc-auc = 0.326456
Epoch 34
Loss = 5.1676e-01, PNorm = 1.4575, GNorm = 1.5235, lr_0 = 9.5552e-04
Validation prc-auc = 0.329014
Epoch 35
Validation prc-auc = 0.332825
Epoch 36
Validation prc-auc = 0.335217
Epoch 37
Validation prc-auc = 0.332414
Epoch 38
Validation prc-auc = 0.328965
Epoch 39
Loss = 5.4204e-01, PNorm = 1.4697, GNorm = 2.7458, lr_0 = 9.4735e-04
Validation prc-auc = 0.328514
Epoch 40
Validation prc-auc = 0.329088
Epoch 41
Validation prc-auc = 0.370515
Epoch 42
Validation prc-auc = 0.370612
Epoch 43
Validation prc-auc = 0.383906
Epoch 44
Loss = 4.9567e-01, PNorm = 1.4847, GNorm = 4.1242, lr_0 = 9.3925e-04
Validation prc-auc = 0.384440
Epoch 45
Validation prc-auc = 0.382522
Epoch 46
Validation prc-auc = 0.382198
Epoch 47
Validation prc-auc = 0.381415
Epoch 48
Validation prc-auc = 0.384693
Epoch 49
Loss = 4.8022e-01, PNorm = 1.5021, GNorm = 1.4762, lr_0 = 9.3122e-04
Validation prc-auc = 0.386849
Epoch 50
Validation prc-auc = 0.391246
Epoch 51
Validation prc-auc = 0.393706
Epoch 52
Validation prc-auc = 0.396621
Epoch 53
Validation prc-auc = 0.397773
Epoch 54
Loss = 5.4455e-01, PNorm = 1.5207, GNorm = 1.1636, lr_0 = 9.2326e-04
Validation prc-auc = 0.395169
Epoch 55
Validation prc-auc = 0.394339
Epoch 56
Validation prc-auc = 0.389927
Epoch 57
Validation prc-auc = 0.387281
Epoch 58
Validation prc-auc = 0.382699
Epoch 59
Loss = 4.4093e-01, PNorm = 1.5384, GNorm = 1.3676, lr_0 = 9.1537e-04
Validation prc-auc = 0.380656
Epoch 60
Validation prc-auc = 0.380257
Epoch 61
Validation prc-auc = 0.379612
Epoch 62
Validation prc-auc = 0.381724
Epoch 63
Validation prc-auc = 0.387489
Epoch 64
Loss = 4.8582e-01, PNorm = 1.5611, GNorm = 1.7414, lr_0 = 9.0754e-04
Validation prc-auc = 0.391505
Epoch 65
Validation prc-auc = 0.393449
Epoch 66
Validation prc-auc = 0.393501
Epoch 67
Validation prc-auc = 0.396197
Epoch 68
Validation prc-auc = 0.395683
Epoch 69
Loss = 4.9958e-01, PNorm = 1.5848, GNorm = 1.3657, lr_0 = 8.9978e-04
Validation prc-auc = 0.392827
Epoch 70
Validation prc-auc = 0.389855
Epoch 71
Validation prc-auc = 0.387731
Epoch 72
Validation prc-auc = 0.381376
Epoch 73
Validation prc-auc = 0.379791
Epoch 74
Loss = 4.9106e-01, PNorm = 1.6033, GNorm = 1.2333, lr_0 = 8.9209e-04
Validation prc-auc = 0.379357
Epoch 75
Validation prc-auc = 0.378272
Epoch 76
Validation prc-auc = 0.377768
Epoch 77
Validation prc-auc = 0.377947
Epoch 78
Validation prc-auc = 0.379435
Epoch 79
Loss = 4.8222e-01, PNorm = 1.6249, GNorm = 2.9896, lr_0 = 8.8447e-04
Validation prc-auc = 0.382894
Epoch 80
Validation prc-auc = 0.388404
Epoch 81
Validation prc-auc = 0.391808
Epoch 82
Validation prc-auc = 0.392558
Epoch 83
Validation prc-auc = 0.395942
Epoch 84
Loss = 5.0351e-01, PNorm = 1.6524, GNorm = 1.4713, lr_0 = 8.7691e-04
Validation prc-auc = 0.397735
Epoch 85
Validation prc-auc = 0.397383
Epoch 86
Validation prc-auc = 0.400068
Epoch 87
Validation prc-auc = 0.404003
Epoch 88
Validation prc-auc = 0.404630
Epoch 89
Loss = 4.8017e-01, PNorm = 1.6781, GNorm = 1.0406, lr_0 = 8.6941e-04
Validation prc-auc = 0.405991
Epoch 90
Validation prc-auc = 0.406035
Epoch 91
Validation prc-auc = 0.406298
Epoch 92
Validation prc-auc = 0.406553
Epoch 93
Validation prc-auc = 0.406384
Epoch 94
Loss = 4.3425e-01, PNorm = 1.7025, GNorm = 0.9822, lr_0 = 8.6198e-04
Validation prc-auc = 0.406138
Epoch 95
Validation prc-auc = 0.406100
Epoch 96
Validation prc-auc = 0.405884
Epoch 97
Validation prc-auc = 0.402261
Epoch 98
Validation prc-auc = 0.402598
Epoch 99
Loss = 4.2411e-01, PNorm = 1.7241, GNorm = 1.0168, lr_0 = 8.5461e-04
Validation prc-auc = 0.400309
Epoch 100
Validation prc-auc = 0.401166
Epoch 101
Validation prc-auc = 0.397327
Epoch 102
Validation prc-auc = 0.395168
Epoch 103
Validation prc-auc = 0.391143
Epoch 104
Loss = 4.5178e-01, PNorm = 1.7497, GNorm = 1.2447, lr_0 = 8.4730e-04
Validation prc-auc = 0.386103
Epoch 105
Validation prc-auc = 0.380627
Epoch 106
Validation prc-auc = 0.376124
Epoch 107
Validation prc-auc = 0.371828
Epoch 108
Validation prc-auc = 0.371442
Epoch 109
Loss = 4.8746e-01, PNorm = 1.7750, GNorm = 1.3426, lr_0 = 8.4006e-04
Validation prc-auc = 0.372150
Epoch 110
Validation prc-auc = 0.373528
Epoch 111
Validation prc-auc = 0.375742
Epoch 112
Validation prc-auc = 0.378362
Epoch 113
Validation prc-auc = 0.377324
Epoch 114
Loss = 4.2947e-01, PNorm = 1.7982, GNorm = 1.0970, lr_0 = 8.3288e-04
Validation prc-auc = 0.376314
Epoch 115
Validation prc-auc = 0.377126
Epoch 116
Validation prc-auc = 0.379978
Epoch 117
Validation prc-auc = 0.383776
Epoch 118
Validation prc-auc = 0.384137
Epoch 119
Loss = 4.3510e-01, PNorm = 1.8248, GNorm = 1.1032, lr_0 = 8.2576e-04
Validation prc-auc = 0.385974
Epoch 120
Validation prc-auc = 0.390106
Epoch 121
Validation prc-auc = 0.387006
Epoch 122
Validation prc-auc = 0.391210
Epoch 123
Validation prc-auc = 0.391480
Epoch 124
Loss = 4.3706e-01, PNorm = 1.8507, GNorm = 1.2619, lr_0 = 8.1870e-04
Validation prc-auc = 0.391210
Epoch 125
Validation prc-auc = 0.389892
Epoch 126
Validation prc-auc = 0.383654
Epoch 127
Validation prc-auc = 0.380257
Epoch 128
Validation prc-auc = 0.377120
Epoch 129
Loss = 3.8637e-01, PNorm = 1.8745, GNorm = 1.4576, lr_0 = 8.1170e-04
Validation prc-auc = 0.373848
Epoch 130
Validation prc-auc = 0.375021
Epoch 131
Validation prc-auc = 0.374604
Epoch 132
Validation prc-auc = 0.378906
Epoch 133
Validation prc-auc = 0.378657
Epoch 134
Loss = 4.3239e-01, PNorm = 1.9030, GNorm = 4.0413, lr_0 = 8.0476e-04
Validation prc-auc = 0.380923
Epoch 135
Validation prc-auc = 0.380092
Epoch 136
Validation prc-auc = 0.380159
Epoch 137
Validation prc-auc = 0.380116
Epoch 138
Validation prc-auc = 0.379101
Epoch 139
Loss = 3.7548e-01, PNorm = 1.9338, GNorm = 0.9263, lr_0 = 7.9788e-04
Validation prc-auc = 0.378910
Epoch 140
Validation prc-auc = 0.378539
Epoch 141
Validation prc-auc = 0.378145
Epoch 142
Validation prc-auc = 0.376215
Epoch 143
Validation prc-auc = 0.374559
Epoch 144
Loss = 3.9250e-01, PNorm = 1.9600, GNorm = 1.2545, lr_0 = 7.9106e-04
Validation prc-auc = 0.374407
Epoch 145
Validation prc-auc = 0.375045
Epoch 146
Validation prc-auc = 0.372608
Epoch 147
Validation prc-auc = 0.370630
Epoch 148
Validation prc-auc = 0.371445
Epoch 149
Loss = 3.8472e-01, PNorm = 1.9869, GNorm = 1.3497, lr_0 = 7.8430e-04
Validation prc-auc = 0.373644
Epoch 150
Validation prc-auc = 0.374541
Epoch 151
Validation prc-auc = 0.374778
Epoch 152
Validation prc-auc = 0.374843
Epoch 153
Validation prc-auc = 0.374700
Epoch 154
Loss = 3.6040e-01, PNorm = 2.0140, GNorm = 1.0143, lr_0 = 7.7759e-04
Validation prc-auc = 0.374980
Epoch 155
Validation prc-auc = 0.376781
Epoch 156
Validation prc-auc = 0.377933
Epoch 157
Validation prc-auc = 0.383638
Epoch 158
Validation prc-auc = 0.386259
Epoch 159
Loss = 4.0885e-01, PNorm = 2.0424, GNorm = 1.1007, lr_0 = 7.7095e-04
Validation prc-auc = 0.386322
Epoch 160
Validation prc-auc = 0.388400
Epoch 161
Validation prc-auc = 0.388774
Epoch 162
Validation prc-auc = 0.389550
Epoch 163
Validation prc-auc = 0.388322
Epoch 164
Loss = 4.8036e-01, PNorm = 2.0668, GNorm = 1.3014, lr_0 = 7.6436e-04
Validation prc-auc = 0.385947
Epoch 165
Validation prc-auc = 0.382654
Epoch 166
Validation prc-auc = 0.377070
Epoch 167
Validation prc-auc = 0.375651
Epoch 168
Validation prc-auc = 0.375727
Epoch 169
Loss = 3.9747e-01, PNorm = 2.0891, GNorm = 1.3615, lr_0 = 7.5782e-04
Validation prc-auc = 0.375639
Epoch 170
Validation prc-auc = 0.375639
Epoch 171
Validation prc-auc = 0.375754
Epoch 172
Validation prc-auc = 0.373215
Epoch 173
Validation prc-auc = 0.370604
Epoch 174
Loss = 4.5495e-01, PNorm = 2.1113, GNorm = 1.3213, lr_0 = 7.5134e-04
Validation prc-auc = 0.367680
Epoch 175
Validation prc-auc = 0.367737
Epoch 176
Validation prc-auc = 0.366611
Epoch 177
Validation prc-auc = 0.364948
Epoch 178
Validation prc-auc = 0.364498
Epoch 179
Loss = 3.7030e-01, PNorm = 2.1366, GNorm = 1.1988, lr_0 = 7.4492e-04
Validation prc-auc = 0.364652
Epoch 180
Validation prc-auc = 0.366827
Epoch 181
Validation prc-auc = 0.366917
Epoch 182
Validation prc-auc = 0.367847
Epoch 183
Validation prc-auc = 0.367764
Epoch 184
Loss = 3.8821e-01, PNorm = 2.1650, GNorm = 0.9105, lr_0 = 7.3855e-04
Validation prc-auc = 0.370176
Epoch 185
Validation prc-auc = 0.369314
Epoch 186
Validation prc-auc = 0.368526
Epoch 187
Validation prc-auc = 0.369135
Epoch 188
Validation prc-auc = 0.371187
Epoch 189
Loss = 4.0078e-01, PNorm = 2.1897, GNorm = 1.1671, lr_0 = 7.3224e-04
Validation prc-auc = 0.371460
Epoch 190
Validation prc-auc = 0.370573
Epoch 191
Validation prc-auc = 0.370613
Epoch 192
Validation prc-auc = 0.370202
Epoch 193
Validation prc-auc = 0.369817
Epoch 194
Loss = 3.6469e-01, PNorm = 2.2123, GNorm = 1.0026, lr_0 = 7.2598e-04
Validation prc-auc = 0.368402
Epoch 195
Validation prc-auc = 0.369233
Epoch 196
Validation prc-auc = 0.369131
Epoch 197
Validation prc-auc = 0.368391
Epoch 198
Validation prc-auc = 0.368927
Epoch 199
Loss = 4.0368e-01, PNorm = 2.2356, GNorm = 0.8806, lr_0 = 7.1977e-04
Validation prc-auc = 0.368903
Epoch 200
Validation prc-auc = 0.365626
Epoch 201
Validation prc-auc = 0.365070
Epoch 202
Validation prc-auc = 0.364618
Epoch 203
Validation prc-auc = 0.362017
Epoch 204
Loss = 3.3926e-01, PNorm = 2.2611, GNorm = 1.0577, lr_0 = 7.1362e-04
Validation prc-auc = 0.360916
Epoch 205
Validation prc-auc = 0.361492
Epoch 206
Validation prc-auc = 0.363067
Epoch 207
Validation prc-auc = 0.365609
Epoch 208
Validation prc-auc = 0.366961
Epoch 209
Loss = 3.8456e-01, PNorm = 2.2890, GNorm = 1.0418, lr_0 = 7.0752e-04
Validation prc-auc = 0.366306
Epoch 210
Validation prc-auc = 0.367840
Epoch 211
Validation prc-auc = 0.367975
Epoch 212
Validation prc-auc = 0.368636
Epoch 213
Validation prc-auc = 0.367861
Epoch 214
Loss = 3.7430e-01, PNorm = 2.3126, GNorm = 1.1004, lr_0 = 7.0147e-04
Validation prc-auc = 0.369205
Epoch 215
Validation prc-auc = 0.369308
Epoch 216
Validation prc-auc = 0.371070
Epoch 217
Validation prc-auc = 0.373821
Epoch 218
Validation prc-auc = 0.375206
Epoch 219
Loss = 4.1291e-01, PNorm = 2.3394, GNorm = 1.1852, lr_0 = 6.9548e-04
Validation prc-auc = 0.377730
Epoch 220
Validation prc-auc = 0.381497
Epoch 221
Validation prc-auc = 0.382685
Epoch 222
Validation prc-auc = 0.382244
Epoch 223
Validation prc-auc = 0.381019
Epoch 224
Loss = 4.0050e-01, PNorm = 2.3640, GNorm = 1.2895, lr_0 = 6.8953e-04
Validation prc-auc = 0.380781
Epoch 225
Validation prc-auc = 0.379624
Epoch 226
Validation prc-auc = 0.376469
Epoch 227
Validation prc-auc = 0.375413
Epoch 228
Validation prc-auc = 0.374180
Epoch 229
Loss = 4.4675e-01, PNorm = 2.3872, GNorm = 1.4304, lr_0 = 6.8364e-04
Validation prc-auc = 0.372884
Epoch 230
Validation prc-auc = 0.370430
Epoch 231
Validation prc-auc = 0.367861
Epoch 232
Validation prc-auc = 0.367160
Epoch 233
Validation prc-auc = 0.366598
Epoch 234
Loss = 3.2500e-01, PNorm = 2.4107, GNorm = 1.1147, lr_0 = 6.7779e-04
Validation prc-auc = 0.366536
Epoch 235
Validation prc-auc = 0.367766
Epoch 236
Validation prc-auc = 0.368083
Epoch 237
Validation prc-auc = 0.371248
Epoch 238
Validation prc-auc = 0.375015
Epoch 239
Loss = 3.5882e-01, PNorm = 2.4371, GNorm = 0.9338, lr_0 = 6.7200e-04
Validation prc-auc = 0.374922
Epoch 240
Validation prc-auc = 0.376928
Epoch 241
Validation prc-auc = 0.377769
Epoch 242
Validation prc-auc = 0.377555
Epoch 243
Validation prc-auc = 0.375369
Epoch 244
Loss = 3.4219e-01, PNorm = 2.4638, GNorm = 1.1341, lr_0 = 6.6625e-04
Validation prc-auc = 0.374932
Epoch 245
Validation prc-auc = 0.373385
Epoch 246
Validation prc-auc = 0.370648
Epoch 247
Validation prc-auc = 0.369752
Epoch 248
Validation prc-auc = 0.369793
Epoch 249
Loss = 4.2143e-01, PNorm = 2.4872, GNorm = 1.1383, lr_0 = 6.6056e-04
Validation prc-auc = 0.368445
Epoch 250
Validation prc-auc = 0.367302
Epoch 251
Validation prc-auc = 0.367658
Epoch 252
Validation prc-auc = 0.367425
Epoch 253
Validation prc-auc = 0.369132
Epoch 254
Loss = 4.0297e-01, PNorm = 2.5104, GNorm = 1.3527, lr_0 = 6.5491e-04
Validation prc-auc = 0.369351
Epoch 255
Validation prc-auc = 0.372088
Epoch 256
Validation prc-auc = 0.370656
Epoch 257
Validation prc-auc = 0.372502
Epoch 258
Validation prc-auc = 0.371785
Epoch 259
Loss = 3.7604e-01, PNorm = 2.5331, GNorm = 1.0535, lr_0 = 6.4931e-04
Validation prc-auc = 0.371405
Epoch 260
Validation prc-auc = 0.371040
Epoch 261
Validation prc-auc = 0.371762
Epoch 262
Validation prc-auc = 0.373448
Epoch 263
Validation prc-auc = 0.376007
Epoch 264
Loss = 5.0787e-01, PNorm = 2.5552, GNorm = 1.6516, lr_0 = 6.4376e-04
Validation prc-auc = 0.377115
Epoch 265
Validation prc-auc = 0.377059
Epoch 266
Validation prc-auc = 0.377794
Epoch 267
Validation prc-auc = 0.378168
Epoch 268
Validation prc-auc = 0.378108
Epoch 269
Loss = 3.4760e-01, PNorm = 2.5778, GNorm = 1.3512, lr_0 = 6.3826e-04
Validation prc-auc = 0.379498
Epoch 270
Validation prc-auc = 0.379536
Epoch 271
Validation prc-auc = 0.381078
Epoch 272
Validation prc-auc = 0.380812
Epoch 273
Validation prc-auc = 0.381077
Epoch 274
Loss = 3.3465e-01, PNorm = 2.6013, GNorm = 1.1097, lr_0 = 6.3280e-04
Validation prc-auc = 0.381910
Epoch 275
Validation prc-auc = 0.381986
Epoch 276
Validation prc-auc = 0.382145
Epoch 277
Validation prc-auc = 0.381962
Epoch 278
Validation prc-auc = 0.381848
Epoch 279
Loss = 3.8262e-01, PNorm = 2.6253, GNorm = 1.0453, lr_0 = 6.2739e-04
Validation prc-auc = 0.381412
Epoch 280
Validation prc-auc = 0.377926
Epoch 281
Validation prc-auc = 0.376866
Epoch 282
Validation prc-auc = 0.375681
Epoch 283
Validation prc-auc = 0.374876
Epoch 284
Loss = 3.8788e-01, PNorm = 2.6457, GNorm = 1.2453, lr_0 = 6.2203e-04
Validation prc-auc = 0.369618
Epoch 285
Validation prc-auc = 0.367059
Epoch 286
Validation prc-auc = 0.366477
Epoch 287
Validation prc-auc = 0.363747
Epoch 288
Validation prc-auc = 0.362731
Epoch 289
Loss = 3.9286e-01, PNorm = 2.6669, GNorm = 1.3386, lr_0 = 6.1671e-04
Validation prc-auc = 0.363483
Epoch 290
Validation prc-auc = 0.363789
Epoch 291
Validation prc-auc = 0.364121
Epoch 292
Validation prc-auc = 0.365035
Epoch 293
Validation prc-auc = 0.365564
Epoch 294
Loss = 3.6130e-01, PNorm = 2.6912, GNorm = 1.2325, lr_0 = 6.1144e-04
Validation prc-auc = 0.366798
Epoch 295
Validation prc-auc = 0.369487
Epoch 296
Validation prc-auc = 0.373825
Epoch 297
Validation prc-auc = 0.374190
Epoch 298
Validation prc-auc = 0.373309
Epoch 299
Loss = 3.8241e-01, PNorm = 2.7160, GNorm = 0.8651, lr_0 = 6.0621e-04
Validation prc-auc = 0.373196
Model 0 best validation prc-auc = 0.406553 on epoch 92
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.371223
Ensemble test prc-auc = 0.371223
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=1428, out_features=1, bias=True)
  )
)
Number of parameters = 1,429
Moving model to cuda
Epoch 0
Validation prc-auc = 0.111715
Epoch 1
Validation prc-auc = 0.122061
Epoch 2
Validation prc-auc = 0.137386
Epoch 3
Validation prc-auc = 0.201948
Epoch 4
Loss = 6.7234e-01, PNorm = 1.4079, GNorm = 1.8582, lr_0 = 6.5000e-04
Validation prc-auc = 0.222015
Epoch 5
Validation prc-auc = 0.208694
Epoch 6
Validation prc-auc = 0.221335
Epoch 7
Validation prc-auc = 0.238731
Epoch 8
Validation prc-auc = 0.267341
Epoch 9
Loss = 5.9326e-01, PNorm = 1.4154, GNorm = 1.2176, lr_0 = 9.9743e-04
Validation prc-auc = 0.280486
Epoch 10
Validation prc-auc = 0.274743
Epoch 11
Validation prc-auc = 0.287917
Epoch 12
Validation prc-auc = 0.291757
Epoch 13
Validation prc-auc = 0.294844
Epoch 14
Loss = 5.6719e-01, PNorm = 1.4226, GNorm = 1.7395, lr_0 = 9.8890e-04
Validation prc-auc = 0.343544
Epoch 15
Validation prc-auc = 0.341149
Epoch 16
Validation prc-auc = 0.365922
Epoch 17
Validation prc-auc = 0.337163
Epoch 18
Validation prc-auc = 0.333053
Epoch 19
Loss = 5.3962e-01, PNorm = 1.4224, GNorm = 1.3487, lr_0 = 9.8045e-04
Validation prc-auc = 0.319629
Epoch 20
Validation prc-auc = 0.301612
Epoch 21
Validation prc-auc = 0.299475
Epoch 22
Validation prc-auc = 0.297287
Epoch 23
Validation prc-auc = 0.294842
Epoch 24
Loss = 5.4950e-01, PNorm = 1.4238, GNorm = 1.4441, lr_0 = 9.7207e-04
Validation prc-auc = 0.293808
Epoch 25
Validation prc-auc = 0.293095
Epoch 26
Validation prc-auc = 0.292363
Epoch 27
Validation prc-auc = 0.287313
Epoch 28
Validation prc-auc = 0.285653
Epoch 29
Loss = 5.3755e-01, PNorm = 1.4278, GNorm = 1.2924, lr_0 = 9.6376e-04
Validation prc-auc = 0.279174
Epoch 30
Validation prc-auc = 0.274121
Epoch 31
Validation prc-auc = 0.273975
Epoch 32
Validation prc-auc = 0.275673
Epoch 33
Validation prc-auc = 0.276537
Epoch 34
Loss = 4.5225e-01, PNorm = 1.4355, GNorm = 1.0792, lr_0 = 9.5552e-04
Validation prc-auc = 0.291703
Epoch 35
Validation prc-auc = 0.312076
Epoch 36
Validation prc-auc = 0.313802
Epoch 37
Validation prc-auc = 0.314172
Epoch 38
Validation prc-auc = 0.315722
Epoch 39
Loss = 5.2783e-01, PNorm = 1.4463, GNorm = 1.6383, lr_0 = 9.4735e-04
Validation prc-auc = 0.345429
Epoch 40
Validation prc-auc = 0.347612
Epoch 41
Validation prc-auc = 0.348231
Epoch 42
Validation prc-auc = 0.368522
Epoch 43
Validation prc-auc = 0.369891
Epoch 44
Loss = 4.8857e-01, PNorm = 1.4576, GNorm = 1.3466, lr_0 = 9.3925e-04
Validation prc-auc = 0.386351
Epoch 45
Validation prc-auc = 0.376977
Epoch 46
Validation prc-auc = 0.379831
Epoch 47
Validation prc-auc = 0.380920
Epoch 48
Validation prc-auc = 0.388463
Epoch 49
Loss = 4.9280e-01, PNorm = 1.4727, GNorm = 1.0364, lr_0 = 9.3122e-04
Validation prc-auc = 0.383792
Epoch 50
Validation prc-auc = 0.399167
Epoch 51
Validation prc-auc = 0.400774
Epoch 52
Validation prc-auc = 0.396437
Epoch 53
Validation prc-auc = 0.399560
Epoch 54
Loss = 5.5513e-01, PNorm = 1.4902, GNorm = 1.7372, lr_0 = 9.2326e-04
Validation prc-auc = 0.394789
Epoch 55
Validation prc-auc = 0.392619
Epoch 56
Validation prc-auc = 0.392048
Epoch 57
Validation prc-auc = 0.392548
Epoch 58
Validation prc-auc = 0.392685
Epoch 59
Loss = 4.1089e-01, PNorm = 1.5096, GNorm = 1.6700, lr_0 = 9.1537e-04
Validation prc-auc = 0.393899
Epoch 60
Validation prc-auc = 0.394911
Epoch 61
Validation prc-auc = 0.393873
Epoch 62
Validation prc-auc = 0.394022
Epoch 63
Validation prc-auc = 0.394215
Epoch 64
Loss = 4.2333e-01, PNorm = 1.5305, GNorm = 0.8944, lr_0 = 9.0754e-04
Validation prc-auc = 0.394356
Epoch 65
Validation prc-auc = 0.390595
Epoch 66
Validation prc-auc = 0.388379
Epoch 67
Validation prc-auc = 0.387651
Epoch 68
Validation prc-auc = 0.387307
Epoch 69
Loss = 4.5798e-01, PNorm = 1.5539, GNorm = 1.2911, lr_0 = 8.9978e-04
Validation prc-auc = 0.386283
Epoch 70
Validation prc-auc = 0.386650
Epoch 71
Validation prc-auc = 0.387233
Epoch 72
Validation prc-auc = 0.387864
Epoch 73
Validation prc-auc = 0.389695
Epoch 74
Loss = 4.8934e-01, PNorm = 1.5756, GNorm = 1.2085, lr_0 = 8.9209e-04
Validation prc-auc = 0.391511
Epoch 75
Validation prc-auc = 0.391371
Epoch 76
Validation prc-auc = 0.390896
Epoch 77
Validation prc-auc = 0.388159
Epoch 78
Validation prc-auc = 0.387427
Epoch 79
Loss = 4.8206e-01, PNorm = 1.5953, GNorm = 1.1191, lr_0 = 8.8447e-04
Validation prc-auc = 0.385527
Epoch 80
Validation prc-auc = 0.382697
Epoch 81
Validation prc-auc = 0.381514
Epoch 82
Validation prc-auc = 0.378779
Epoch 83
Validation prc-auc = 0.378738
Epoch 84
Loss = 4.6930e-01, PNorm = 1.6142, GNorm = 1.1734, lr_0 = 8.7691e-04
Validation prc-auc = 0.379945
Epoch 85
Validation prc-auc = 0.380087
Epoch 86
Validation prc-auc = 0.381945
Epoch 87
Validation prc-auc = 0.378405
Epoch 88
Validation prc-auc = 0.378695
Epoch 89
Loss = 4.6710e-01, PNorm = 1.6344, GNorm = 0.8993, lr_0 = 8.6941e-04
Validation prc-auc = 0.378805
Epoch 90
Validation prc-auc = 0.376988
Epoch 91
Validation prc-auc = 0.376283
Epoch 92
Validation prc-auc = 0.375758
Epoch 93
Validation prc-auc = 0.373801
Epoch 94
Loss = 4.1554e-01, PNorm = 1.6570, GNorm = 1.0700, lr_0 = 8.6198e-04
Validation prc-auc = 0.372161
Epoch 95
Validation prc-auc = 0.370448
Epoch 96
Validation prc-auc = 0.367273
Epoch 97
Validation prc-auc = 0.367536
Epoch 98
Validation prc-auc = 0.368370
Epoch 99
Loss = 3.7124e-01, PNorm = 1.6824, GNorm = 1.2063, lr_0 = 8.5461e-04
Validation prc-auc = 0.368653
Epoch 100
Validation prc-auc = 0.370154
Epoch 101
Validation prc-auc = 0.371969
Epoch 102
Validation prc-auc = 0.374306
Epoch 103
Validation prc-auc = 0.376717
Epoch 104
Loss = 4.5155e-01, PNorm = 1.7097, GNorm = 1.5073, lr_0 = 8.4730e-04
Validation prc-auc = 0.379704
Epoch 105
Validation prc-auc = 0.382062
Epoch 106
Validation prc-auc = 0.383186
Epoch 107
Validation prc-auc = 0.383121
Epoch 108
Validation prc-auc = 0.388354
Epoch 109
Loss = 4.7572e-01, PNorm = 1.7383, GNorm = 1.4110, lr_0 = 8.4006e-04
Validation prc-auc = 0.397953
Epoch 110
Validation prc-auc = 0.401733
Epoch 111
Validation prc-auc = 0.401944
Epoch 112
Validation prc-auc = 0.401906
Epoch 113
Validation prc-auc = 0.401178
Epoch 114
Loss = 3.7044e-01, PNorm = 1.7651, GNorm = 1.0634, lr_0 = 8.3288e-04
Validation prc-auc = 0.400871
Epoch 115
Validation prc-auc = 0.400955
Epoch 116
Validation prc-auc = 0.400099
Epoch 117
Validation prc-auc = 0.398707
Epoch 118
Validation prc-auc = 0.393172
Epoch 119
Loss = 4.7975e-01, PNorm = 1.7919, GNorm = 1.0251, lr_0 = 8.2576e-04
Validation prc-auc = 0.388256
Epoch 120
Validation prc-auc = 0.382359
Epoch 121
Validation prc-auc = 0.377892
Epoch 122
Validation prc-auc = 0.374799
Epoch 123
Validation prc-auc = 0.372822
Epoch 124
Loss = 4.6885e-01, PNorm = 1.8177, GNorm = 4.2978, lr_0 = 8.1870e-04
Validation prc-auc = 0.369773
Epoch 125
Validation prc-auc = 0.366764
Epoch 126
Validation prc-auc = 0.365190
Epoch 127
Validation prc-auc = 0.365794
Epoch 128
Validation prc-auc = 0.365806
Epoch 129
Loss = 4.5188e-01, PNorm = 1.8408, GNorm = 1.3928, lr_0 = 8.1170e-04
Validation prc-auc = 0.365853
Epoch 130
Validation prc-auc = 0.365567
Epoch 131
Validation prc-auc = 0.365252
Epoch 132
Validation prc-auc = 0.363630
Epoch 133
Validation prc-auc = 0.365407
Epoch 134
Loss = 4.5593e-01, PNorm = 1.8669, GNorm = 1.0579, lr_0 = 8.0476e-04
Validation prc-auc = 0.366586
Epoch 135
Validation prc-auc = 0.367565
Epoch 136
Validation prc-auc = 0.367334
Epoch 137
Validation prc-auc = 0.366987
Epoch 138
Validation prc-auc = 0.367278
Epoch 139
Loss = 3.6765e-01, PNorm = 1.8932, GNorm = 1.3553, lr_0 = 7.9788e-04
Validation prc-auc = 0.368070
Epoch 140
Validation prc-auc = 0.368943
Epoch 141
Validation prc-auc = 0.372775
Epoch 142
Validation prc-auc = 0.377282
Epoch 143
Validation prc-auc = 0.382560
Epoch 144
Loss = 4.1053e-01, PNorm = 1.9231, GNorm = 3.2721, lr_0 = 7.9106e-04
Validation prc-auc = 0.384161
Epoch 145
Validation prc-auc = 0.387331
Epoch 146
Validation prc-auc = 0.388428
Epoch 147
Validation prc-auc = 0.391262
Epoch 148
Validation prc-auc = 0.391836
Epoch 149
Loss = 4.3869e-01, PNorm = 1.9531, GNorm = 1.1858, lr_0 = 7.8430e-04
Validation prc-auc = 0.391311
Epoch 150
Validation prc-auc = 0.391617
Epoch 151
Validation prc-auc = 0.389285
Epoch 152
Validation prc-auc = 0.391499
Epoch 153
Validation prc-auc = 0.389316
Epoch 154
Loss = 3.7454e-01, PNorm = 1.9746, GNorm = 0.8999, lr_0 = 7.7759e-04
Validation prc-auc = 0.388942
Epoch 155
Validation prc-auc = 0.388470
Epoch 156
Validation prc-auc = 0.387893
Epoch 157
Validation prc-auc = 0.387446
Epoch 158
Validation prc-auc = 0.387521
Epoch 159
Loss = 4.1194e-01, PNorm = 2.0009, GNorm = 1.3345, lr_0 = 7.7095e-04
Validation prc-auc = 0.387074
Epoch 160
Validation prc-auc = 0.386639
Epoch 161
Validation prc-auc = 0.384854
Epoch 162
Validation prc-auc = 0.384069
Epoch 163
Validation prc-auc = 0.382517
Epoch 164
Loss = 4.6841e-01, PNorm = 2.0255, GNorm = 1.1803, lr_0 = 7.6436e-04
Validation prc-auc = 0.382511
Epoch 165
Validation prc-auc = 0.382519
Epoch 166
Validation prc-auc = 0.372867
Epoch 167
Validation prc-auc = 0.371952
Epoch 168
Validation prc-auc = 0.371916
Epoch 169
Loss = 4.4229e-01, PNorm = 2.0477, GNorm = 1.2423, lr_0 = 7.5782e-04
Validation prc-auc = 0.371794
Epoch 170
Validation prc-auc = 0.371198
Epoch 171
Validation prc-auc = 0.369168
Epoch 172
Validation prc-auc = 0.370571
Epoch 173
Validation prc-auc = 0.372681
Epoch 174
Loss = 4.0005e-01, PNorm = 2.0720, GNorm = 1.1478, lr_0 = 7.5134e-04
Validation prc-auc = 0.372621
Epoch 175
Validation prc-auc = 0.372576
Epoch 176
Validation prc-auc = 0.372323
Epoch 177
Validation prc-auc = 0.372535
Epoch 178
Validation prc-auc = 0.371119
Epoch 179
Loss = 4.0932e-01, PNorm = 2.0971, GNorm = 1.1781, lr_0 = 7.4492e-04
Validation prc-auc = 0.368269
Epoch 180
Validation prc-auc = 0.366646
Epoch 181
Validation prc-auc = 0.367002
Epoch 182
Validation prc-auc = 0.365303
Epoch 183
Validation prc-auc = 0.364601
Epoch 184
Loss = 3.9736e-01, PNorm = 2.1224, GNorm = 1.0219, lr_0 = 7.3855e-04
Validation prc-auc = 0.364558
Epoch 185
Validation prc-auc = 0.365596
Epoch 186
Validation prc-auc = 0.366800
Epoch 187
Validation prc-auc = 0.368780
Epoch 188
Validation prc-auc = 0.372406
Epoch 189
Loss = 5.0752e-01, PNorm = 2.1507, GNorm = 1.8306, lr_0 = 7.3224e-04
Validation prc-auc = 0.374796
Epoch 190
Validation prc-auc = 0.376137
Epoch 191
Validation prc-auc = 0.379384
Epoch 192
Validation prc-auc = 0.383024
Epoch 193
Validation prc-auc = 0.384997
Epoch 194
Loss = 4.3210e-01, PNorm = 2.1769, GNorm = 0.9418, lr_0 = 7.2598e-04
Validation prc-auc = 0.385785
Epoch 195
Validation prc-auc = 0.388616
Epoch 196
Validation prc-auc = 0.388745
Epoch 197
Validation prc-auc = 0.389726
Epoch 198
Validation prc-auc = 0.387038
Epoch 199
Loss = 3.7214e-01, PNorm = 2.1996, GNorm = 0.9230, lr_0 = 7.1977e-04
Validation prc-auc = 0.387148
Epoch 200
Validation prc-auc = 0.387149
Epoch 201
Validation prc-auc = 0.385449
Epoch 202
Validation prc-auc = 0.382565
Epoch 203
Validation prc-auc = 0.377769
Epoch 204
Loss = 3.5615e-01, PNorm = 2.2256, GNorm = 0.9948, lr_0 = 7.1362e-04
Validation prc-auc = 0.374256
Epoch 205
Validation prc-auc = 0.373794
Epoch 206
Validation prc-auc = 0.369903
Epoch 207
Validation prc-auc = 0.368170
Epoch 208
Validation prc-auc = 0.366627
Epoch 209
Loss = 3.4010e-01, PNorm = 2.2526, GNorm = 1.1471, lr_0 = 7.0752e-04
Validation prc-auc = 0.366337
Epoch 210
Validation prc-auc = 0.368323
Epoch 211
Validation prc-auc = 0.370279
Epoch 212
Validation prc-auc = 0.371950
Epoch 213
Validation prc-auc = 0.374145
Epoch 214
Loss = 3.2922e-01, PNorm = 2.2815, GNorm = 0.9452, lr_0 = 7.0147e-04
Validation prc-auc = 0.374379
Epoch 215
Validation prc-auc = 0.376408
Epoch 216
Validation prc-auc = 0.379724
Epoch 217
Validation prc-auc = 0.381702
Epoch 218
Validation prc-auc = 0.382196
Epoch 219
Loss = 4.3575e-01, PNorm = 2.3124, GNorm = 1.0367, lr_0 = 6.9548e-04
Validation prc-auc = 0.382196
Epoch 220
Validation prc-auc = 0.383885
Epoch 221
Validation prc-auc = 0.385518
Epoch 222
Validation prc-auc = 0.386290
Epoch 223
Validation prc-auc = 0.386255
Epoch 224
Loss = 4.0802e-01, PNorm = 2.3396, GNorm = 1.1562, lr_0 = 6.8953e-04
Validation prc-auc = 0.385410
Epoch 225
Validation prc-auc = 0.384031
Epoch 226
Validation prc-auc = 0.386035
Epoch 227
Validation prc-auc = 0.389199
Epoch 228
Validation prc-auc = 0.389315
Epoch 229
Loss = 3.8684e-01, PNorm = 2.3628, GNorm = 0.9914, lr_0 = 6.8364e-04
Validation prc-auc = 0.391641
Epoch 230
Validation prc-auc = 0.390896
Epoch 231
Validation prc-auc = 0.390932
Epoch 232
Validation prc-auc = 0.389043
Epoch 233
Validation prc-auc = 0.384101
Epoch 234
Loss = 3.2717e-01, PNorm = 2.3851, GNorm = 1.0827, lr_0 = 6.7779e-04
Validation prc-auc = 0.383068
Epoch 235
Validation prc-auc = 0.379639
Epoch 236
Validation prc-auc = 0.379173
Epoch 237
Validation prc-auc = 0.378864
Epoch 238
Validation prc-auc = 0.375897
Epoch 239
Loss = 4.4011e-01, PNorm = 2.4093, GNorm = 1.6728, lr_0 = 6.7200e-04
Validation prc-auc = 0.372130
Epoch 240
Validation prc-auc = 0.371288
Epoch 241
Validation prc-auc = 0.368949
Epoch 242
Validation prc-auc = 0.365690
Epoch 243
Validation prc-auc = 0.364406
Epoch 244
Loss = 4.3093e-01, PNorm = 2.4318, GNorm = 1.6382, lr_0 = 6.6625e-04
Validation prc-auc = 0.363825
Epoch 245
Validation prc-auc = 0.363229
Epoch 246
Validation prc-auc = 0.365043
Epoch 247
Validation prc-auc = 0.366903
Epoch 248
Validation prc-auc = 0.366969
Epoch 249
Loss = 3.1897e-01, PNorm = 2.4561, GNorm = 1.1314, lr_0 = 6.6056e-04
Validation prc-auc = 0.366717
Epoch 250
Validation prc-auc = 0.368160
Epoch 251
Validation prc-auc = 0.369892
Epoch 252
Validation prc-auc = 0.370064
Epoch 253
Validation prc-auc = 0.370297
Epoch 254
Loss = 3.4935e-01, PNorm = 2.4803, GNorm = 0.8543, lr_0 = 6.5491e-04
Validation prc-auc = 0.371021
Epoch 255
Validation prc-auc = 0.371133
Epoch 256
Validation prc-auc = 0.370759
Epoch 257
Validation prc-auc = 0.372240
Epoch 258
Validation prc-auc = 0.372324
Epoch 259
Loss = 3.8452e-01, PNorm = 2.5050, GNorm = 0.9393, lr_0 = 6.4931e-04
Validation prc-auc = 0.374081
Epoch 260
Validation prc-auc = 0.375054
Epoch 261
Validation prc-auc = 0.375188
Epoch 262
Validation prc-auc = 0.375134
Epoch 263
Validation prc-auc = 0.375192
Epoch 264
Loss = 3.6602e-01, PNorm = 2.5309, GNorm = 1.1117, lr_0 = 6.4376e-04
Validation prc-auc = 0.374358
Epoch 265
Validation prc-auc = 0.372838
Epoch 266
Validation prc-auc = 0.372316
Epoch 267
Validation prc-auc = 0.370798
Epoch 268
Validation prc-auc = 0.370499
Epoch 269
Loss = 3.7334e-01, PNorm = 2.5540, GNorm = 1.3009, lr_0 = 6.3826e-04
Validation prc-auc = 0.368620
Epoch 270
Validation prc-auc = 0.368314
Epoch 271
Validation prc-auc = 0.368488
Epoch 272
Validation prc-auc = 0.366595
Epoch 273
Validation prc-auc = 0.366723
Epoch 274
Loss = 4.1296e-01, PNorm = 2.5786, GNorm = 1.1356, lr_0 = 6.3280e-04
Validation prc-auc = 0.366526
Epoch 275
Validation prc-auc = 0.366457
Epoch 276
Validation prc-auc = 0.365816
Epoch 277
Validation prc-auc = 0.366034
Epoch 278
Validation prc-auc = 0.365867
Epoch 279
Loss = 4.1424e-01, PNorm = 2.6042, GNorm = 0.7568, lr_0 = 6.2739e-04
Validation prc-auc = 0.365762
Epoch 280
Validation prc-auc = 0.365906
Epoch 281
Validation prc-auc = 0.367324
Epoch 282
Validation prc-auc = 0.368405
Epoch 283
Validation prc-auc = 0.369649
Epoch 284
Loss = 3.9827e-01, PNorm = 2.6293, GNorm = 0.9458, lr_0 = 6.2203e-04
Validation prc-auc = 0.370171
Epoch 285
Validation prc-auc = 0.370260
Epoch 286
Validation prc-auc = 0.370898
Epoch 287
Validation prc-auc = 0.370992
Epoch 288
Validation prc-auc = 0.372401
Epoch 289
Loss = 3.6136e-01, PNorm = 2.6534, GNorm = 1.0288, lr_0 = 6.1671e-04
Validation prc-auc = 0.373491
Epoch 290
Validation prc-auc = 0.374549
Epoch 291
Validation prc-auc = 0.374484
Epoch 292
Validation prc-auc = 0.375443
Epoch 293
Validation prc-auc = 0.376578
Epoch 294
Loss = 4.2336e-01, PNorm = 2.6771, GNorm = 1.1518, lr_0 = 6.1144e-04
Validation prc-auc = 0.376835
Epoch 295
Validation prc-auc = 0.378938
Epoch 296
Validation prc-auc = 0.380418
Epoch 297
Validation prc-auc = 0.383196
Epoch 298
Validation prc-auc = 0.384047
Epoch 299
Loss = 3.7989e-01, PNorm = 2.6997, GNorm = 1.2993, lr_0 = 6.0621e-04
Validation prc-auc = 0.384577
Model 0 best validation prc-auc = 0.401944 on epoch 111
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.431951
Ensemble test prc-auc = 0.431951
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=1428, out_features=1, bias=True)
  )
)
Number of parameters = 1,429
Moving model to cuda
Epoch 0
Validation prc-auc = 0.112193
Epoch 1
Validation prc-auc = 0.125166
Epoch 2
Validation prc-auc = 0.187248
Epoch 3
Validation prc-auc = 0.145836
Epoch 4
Loss = 6.5547e-01, PNorm = 1.4080, GNorm = 1.6538, lr_0 = 6.5000e-04
Validation prc-auc = 0.162604
Epoch 5
Validation prc-auc = 0.185513
Epoch 6
Validation prc-auc = 0.199092
Epoch 7
Validation prc-auc = 0.232758
Epoch 8
Validation prc-auc = 0.246867
Epoch 9
Loss = 6.3948e-01, PNorm = 1.4148, GNorm = 1.7247, lr_0 = 9.9743e-04
Validation prc-auc = 0.260750
Epoch 10
Validation prc-auc = 0.271088
Epoch 11
Validation prc-auc = 0.267846
Epoch 12
Validation prc-auc = 0.318347
Epoch 13
Validation prc-auc = 0.317946
Epoch 14
Loss = 5.3861e-01, PNorm = 1.4239, GNorm = 1.5561, lr_0 = 9.8890e-04
Validation prc-auc = 0.320495
Epoch 15
Validation prc-auc = 0.321943
Epoch 16
Validation prc-auc = 0.322628
Epoch 17
Validation prc-auc = 0.320539
Epoch 18
Validation prc-auc = 0.316332
Epoch 19
Loss = 5.2566e-01, PNorm = 1.4319, GNorm = 1.2239, lr_0 = 9.8045e-04
Validation prc-auc = 0.313470
Epoch 20
Validation prc-auc = 0.314569
Epoch 21
Validation prc-auc = 0.314473
Epoch 22
Validation prc-auc = 0.310401
Epoch 23
Validation prc-auc = 0.307159
Epoch 24
Loss = 4.9653e-01, PNorm = 1.4403, GNorm = 1.3010, lr_0 = 9.7207e-04
Validation prc-auc = 0.307378
Epoch 25
Validation prc-auc = 0.312547
Epoch 26
Validation prc-auc = 0.313107
Epoch 27
Validation prc-auc = 0.313089
Epoch 28
Validation prc-auc = 0.313512
Epoch 29
Loss = 5.3580e-01, PNorm = 1.4484, GNorm = 1.3316, lr_0 = 9.6376e-04
Validation prc-auc = 0.311472
Epoch 30
Validation prc-auc = 0.312651
Epoch 31
Validation prc-auc = 0.311549
Epoch 32
Validation prc-auc = 0.311174
Epoch 33
Validation prc-auc = 0.312742
Epoch 34
Loss = 5.3386e-01, PNorm = 1.4553, GNorm = 1.3620, lr_0 = 9.5552e-04
Validation prc-auc = 0.315926
Epoch 35
Validation prc-auc = 0.353202
Epoch 36
Validation prc-auc = 0.353698
Epoch 37
Validation prc-auc = 0.352226
Epoch 38
Validation prc-auc = 0.354476
Epoch 39
Loss = 5.3748e-01, PNorm = 1.4649, GNorm = 1.6102, lr_0 = 9.4735e-04
Validation prc-auc = 0.354847
Epoch 40
Validation prc-auc = 0.352708
Epoch 41
Validation prc-auc = 0.352339
Epoch 42
Validation prc-auc = 0.350174
Epoch 43
Validation prc-auc = 0.346196
Epoch 44
Loss = 5.1012e-01, PNorm = 1.4755, GNorm = 1.1864, lr_0 = 9.3925e-04
Validation prc-auc = 0.366144
Epoch 45
Validation prc-auc = 0.385701
Epoch 46
Validation prc-auc = 0.385528
Epoch 47
Validation prc-auc = 0.387022
Epoch 48
Validation prc-auc = 0.367269
Epoch 49
Loss = 5.2789e-01, PNorm = 1.4940, GNorm = 1.4437, lr_0 = 9.3122e-04
Validation prc-auc = 0.366663
Epoch 50
Validation prc-auc = 0.357862
Epoch 51
Validation prc-auc = 0.357773
Epoch 52
Validation prc-auc = 0.362085
Epoch 53
Validation prc-auc = 0.398381
Epoch 54
Loss = 4.9417e-01, PNorm = 1.5131, GNorm = 1.5816, lr_0 = 9.2326e-04
Validation prc-auc = 0.397798
Epoch 55
Validation prc-auc = 0.357050
Epoch 56
Validation prc-auc = 0.355352
Epoch 57
Validation prc-auc = 0.355427
Epoch 58
Validation prc-auc = 0.345464
Epoch 59
Loss = 4.8616e-01, PNorm = 1.5327, GNorm = 1.2434, lr_0 = 9.1537e-04
Validation prc-auc = 0.334243
Epoch 60
Validation prc-auc = 0.314014
Epoch 61
Validation prc-auc = 0.324402
Epoch 62
Validation prc-auc = 0.328046
Epoch 63
Validation prc-auc = 0.329054
Epoch 64
Loss = 4.3948e-01, PNorm = 1.5494, GNorm = 1.0236, lr_0 = 9.0754e-04
Validation prc-auc = 0.328744
Epoch 65
Validation prc-auc = 0.333613
Epoch 66
Validation prc-auc = 0.332922
Epoch 67
Validation prc-auc = 0.330840
Epoch 68
Validation prc-auc = 0.326665
Epoch 69
Loss = 4.7795e-01, PNorm = 1.5719, GNorm = 1.5566, lr_0 = 8.9978e-04
Validation prc-auc = 0.326581
Epoch 70
Validation prc-auc = 0.326720
Epoch 71
Validation prc-auc = 0.324748
Epoch 72
Validation prc-auc = 0.386485
Epoch 73
Validation prc-auc = 0.388395
Epoch 74
Loss = 4.3418e-01, PNorm = 1.5949, GNorm = 1.1757, lr_0 = 8.9209e-04
Validation prc-auc = 0.387821
Epoch 75
Validation prc-auc = 0.387627
Epoch 76
Validation prc-auc = 0.386977
Epoch 77
Validation prc-auc = 0.387928
Epoch 78
Validation prc-auc = 0.388106
Epoch 79
Loss = 5.3025e-01, PNorm = 1.6169, GNorm = 1.0742, lr_0 = 8.8447e-04
Validation prc-auc = 0.388143
Epoch 80
Validation prc-auc = 0.384915
Epoch 81
Validation prc-auc = 0.385535
Epoch 82
Validation prc-auc = 0.385953
Epoch 83
Validation prc-auc = 0.387828
Epoch 84
Loss = 4.9189e-01, PNorm = 1.6356, GNorm = 1.0946, lr_0 = 8.7691e-04
Validation prc-auc = 0.388803
Epoch 85
Validation prc-auc = 0.392605
Epoch 86
Validation prc-auc = 0.392419
Epoch 87
Validation prc-auc = 0.392704
Epoch 88
Validation prc-auc = 0.400145
Epoch 89
Loss = 5.1367e-01, PNorm = 1.6575, GNorm = 1.6538, lr_0 = 8.6941e-04
Validation prc-auc = 0.403549
Epoch 90
Validation prc-auc = 0.404635
Epoch 91
Validation prc-auc = 0.404271
Epoch 92
Validation prc-auc = 0.403915
Epoch 93
Validation prc-auc = 0.406370
Epoch 94
Loss = 4.2530e-01, PNorm = 1.6854, GNorm = 1.0856, lr_0 = 8.6198e-04
Validation prc-auc = 0.404938
Epoch 95
Validation prc-auc = 0.404615
Epoch 96
Validation prc-auc = 0.404121
Epoch 97
Validation prc-auc = 0.404776
Epoch 98
Validation prc-auc = 0.406078
Epoch 99
Loss = 4.0091e-01, PNorm = 1.7126, GNorm = 1.1778, lr_0 = 8.5461e-04
Validation prc-auc = 0.406303
Epoch 100
Validation prc-auc = 0.405009
Epoch 101
Validation prc-auc = 0.402458
Epoch 102
Validation prc-auc = 0.399905
Epoch 103
Validation prc-auc = 0.395394
Epoch 104
Loss = 5.0179e-01, PNorm = 1.7392, GNorm = 1.2739, lr_0 = 8.4730e-04
Validation prc-auc = 0.391702
Epoch 105
Validation prc-auc = 0.392620
Epoch 106
Validation prc-auc = 0.394230
Epoch 107
Validation prc-auc = 0.394285
Epoch 108
Validation prc-auc = 0.381049
Epoch 109
Loss = 4.1053e-01, PNorm = 1.7616, GNorm = 1.3030, lr_0 = 8.4006e-04
Validation prc-auc = 0.364303
Epoch 110
Validation prc-auc = 0.364738
Epoch 111
Validation prc-auc = 0.364868
Epoch 112
Validation prc-auc = 0.337316
Epoch 113
Validation prc-auc = 0.337534
Epoch 114
Loss = 4.8436e-01, PNorm = 1.7844, GNorm = 1.4005, lr_0 = 8.3288e-04
Validation prc-auc = 0.336243
Epoch 115
Validation prc-auc = 0.337752
Epoch 116
Validation prc-auc = 0.334855
Epoch 117
Validation prc-auc = 0.356517
Epoch 118
Validation prc-auc = 0.323871
Epoch 119
Loss = 4.3086e-01, PNorm = 1.8053, GNorm = 1.0093, lr_0 = 8.2576e-04
Validation prc-auc = 0.323528
Epoch 120
Validation prc-auc = 0.349781
Epoch 121
Validation prc-auc = 0.346838
Epoch 122
Validation prc-auc = 0.346919
Epoch 123
Validation prc-auc = 0.366328
Epoch 124
Loss = 4.1759e-01, PNorm = 1.8294, GNorm = 1.3828, lr_0 = 8.1870e-04
Validation prc-auc = 0.380542
Epoch 125
Validation prc-auc = 0.380079
Epoch 126
Validation prc-auc = 0.381267
Epoch 127
Validation prc-auc = 0.384060
Epoch 128
Validation prc-auc = 0.383415
Epoch 129
Loss = 4.0787e-01, PNorm = 1.8579, GNorm = 1.2698, lr_0 = 8.1170e-04
Validation prc-auc = 0.383162
Epoch 130
Validation prc-auc = 0.385717
Epoch 131
Validation prc-auc = 0.387261
Epoch 132
Validation prc-auc = 0.386846
Epoch 133
Validation prc-auc = 0.390030
Epoch 134
Loss = 4.6348e-01, PNorm = 1.8871, GNorm = 1.2839, lr_0 = 8.0476e-04
Validation prc-auc = 0.389857
Epoch 135
Validation prc-auc = 0.390533
Epoch 136
Validation prc-auc = 0.385966
Epoch 137
Validation prc-auc = 0.378659
Epoch 138
Validation prc-auc = 0.377474
Epoch 139
Loss = 4.8048e-01, PNorm = 1.9156, GNorm = 1.1788, lr_0 = 7.9788e-04
Validation prc-auc = 0.377995
Epoch 140
Validation prc-auc = 0.379122
Epoch 141
Validation prc-auc = 0.379377
Epoch 142
Validation prc-auc = 0.380034
Epoch 143
Validation prc-auc = 0.380233
Epoch 144
Loss = 4.7524e-01, PNorm = 1.9421, GNorm = 1.3745, lr_0 = 7.9106e-04
Validation prc-auc = 0.380338
Epoch 145
Validation prc-auc = 0.379814
Epoch 146
Validation prc-auc = 0.376710
Epoch 147
Validation prc-auc = 0.374925
Epoch 148
Validation prc-auc = 0.373543
Epoch 149
Loss = 3.9711e-01, PNorm = 1.9694, GNorm = 1.2418, lr_0 = 7.8430e-04
Validation prc-auc = 0.373276
Epoch 150
Validation prc-auc = 0.374057
Epoch 151
Validation prc-auc = 0.374836
Epoch 152
Validation prc-auc = 0.378387
Epoch 153
Validation prc-auc = 0.380752
Epoch 154
Loss = 3.9229e-01, PNorm = 1.9988, GNorm = 1.0578, lr_0 = 7.7759e-04
Validation prc-auc = 0.380708
Epoch 155
Validation prc-auc = 0.379759
Epoch 156
Validation prc-auc = 0.380151
Epoch 157
Validation prc-auc = 0.382349
Epoch 158
Validation prc-auc = 0.382344
Epoch 159
Loss = 3.8867e-01, PNorm = 2.0282, GNorm = 1.0288, lr_0 = 7.7095e-04
Validation prc-auc = 0.379628
Epoch 160
Validation prc-auc = 0.375185
Epoch 161
Validation prc-auc = 0.376203
Epoch 162
Validation prc-auc = 0.376566
Epoch 163
Validation prc-auc = 0.377900
Epoch 164
Loss = 4.6683e-01, PNorm = 2.0559, GNorm = 1.5132, lr_0 = 7.6436e-04
Validation prc-auc = 0.378011
Epoch 165
Validation prc-auc = 0.377096
Epoch 166
Validation prc-auc = 0.377197
Epoch 167
Validation prc-auc = 0.376049
Epoch 168
Validation prc-auc = 0.373853
Epoch 169
Loss = 4.6687e-01, PNorm = 2.0783, GNorm = 1.3234, lr_0 = 7.5782e-04
Validation prc-auc = 0.373550
Epoch 170
Validation prc-auc = 0.373340
Epoch 171
Validation prc-auc = 0.373593
Epoch 172
Validation prc-auc = 0.373438
Epoch 173
Validation prc-auc = 0.373417
Epoch 174
Loss = 3.7099e-01, PNorm = 2.1022, GNorm = 1.3078, lr_0 = 7.5134e-04
Validation prc-auc = 0.373411
Epoch 175
Validation prc-auc = 0.374964
Epoch 176
Validation prc-auc = 0.375094
Epoch 177
Validation prc-auc = 0.375589
Epoch 178
Validation prc-auc = 0.376980
Epoch 179
Loss = 4.1682e-01, PNorm = 2.1281, GNorm = 1.0875, lr_0 = 7.4492e-04
Validation prc-auc = 0.377166
Epoch 180
Validation prc-auc = 0.375984
Epoch 181
Validation prc-auc = 0.375932
Epoch 182
Validation prc-auc = 0.375508
Epoch 183
Validation prc-auc = 0.377481
Epoch 184
Loss = 4.1753e-01, PNorm = 2.1539, GNorm = 1.1008, lr_0 = 7.3855e-04
Validation prc-auc = 0.374045
Epoch 185
Validation prc-auc = 0.372640
Epoch 186
Validation prc-auc = 0.370696
Epoch 187
Validation prc-auc = 0.369514
Epoch 188
Validation prc-auc = 0.369043
Epoch 189
Loss = 4.2035e-01, PNorm = 2.1800, GNorm = 1.0599, lr_0 = 7.3224e-04
Validation prc-auc = 0.368411
Epoch 190
Validation prc-auc = 0.368639
Epoch 191
Validation prc-auc = 0.368881
Epoch 192
Validation prc-auc = 0.370079
Epoch 193
Validation prc-auc = 0.370459
Epoch 194
Loss = 4.1836e-01, PNorm = 2.2054, GNorm = 1.3564, lr_0 = 7.2598e-04
Validation prc-auc = 0.371497
Epoch 195
Validation prc-auc = 0.371653
Epoch 196
Validation prc-auc = 0.372040
Epoch 197
Validation prc-auc = 0.373092
Epoch 198
Validation prc-auc = 0.378830
Epoch 199
Loss = 3.5041e-01, PNorm = 2.2304, GNorm = 0.9796, lr_0 = 7.1977e-04
Validation prc-auc = 0.379256
Epoch 200
Validation prc-auc = 0.380586
Epoch 201
Validation prc-auc = 0.383148
Epoch 202
Validation prc-auc = 0.383813
Epoch 203
Validation prc-auc = 0.385673
Epoch 204
Loss = 3.8457e-01, PNorm = 2.2570, GNorm = 1.1686, lr_0 = 7.1362e-04
Validation prc-auc = 0.390174
Epoch 205
Validation prc-auc = 0.393331
Epoch 206
Validation prc-auc = 0.394918
Epoch 207
Validation prc-auc = 0.394590
Epoch 208
Validation prc-auc = 0.394672
Epoch 209
Loss = 4.3760e-01, PNorm = 2.2812, GNorm = 1.3995, lr_0 = 7.0752e-04
Validation prc-auc = 0.394553
Epoch 210
Validation prc-auc = 0.393795
Epoch 211
Validation prc-auc = 0.392528
Epoch 212
Validation prc-auc = 0.394056
Epoch 213
Validation prc-auc = 0.395861
Epoch 214
Loss = 3.8614e-01, PNorm = 2.3062, GNorm = 1.0375, lr_0 = 7.0147e-04
Validation prc-auc = 0.395796
Epoch 215
Validation prc-auc = 0.395931
Epoch 216
Validation prc-auc = 0.395875
Epoch 217
Validation prc-auc = 0.395875
Epoch 218
Validation prc-auc = 0.394161
Epoch 219
Loss = 3.5871e-01, PNorm = 2.3310, GNorm = 0.7787, lr_0 = 6.9548e-04
Validation prc-auc = 0.394016
Epoch 220
Validation prc-auc = 0.394305
Epoch 221
Validation prc-auc = 0.394022
Epoch 222
Validation prc-auc = 0.391507
Epoch 223
Validation prc-auc = 0.385829
Epoch 224
Loss = 3.9240e-01, PNorm = 2.3552, GNorm = 1.3042, lr_0 = 6.8953e-04
Validation prc-auc = 0.381527
Epoch 225
Validation prc-auc = 0.379349
Epoch 226
Validation prc-auc = 0.378016
Epoch 227
Validation prc-auc = 0.376502
Epoch 228
Validation prc-auc = 0.373595
Epoch 229
Loss = 3.6432e-01, PNorm = 2.3776, GNorm = 0.8211, lr_0 = 6.8364e-04
Validation prc-auc = 0.374034
Epoch 230
Validation prc-auc = 0.373383
Epoch 231
Validation prc-auc = 0.373664
Epoch 232
Validation prc-auc = 0.373128
Epoch 233
Validation prc-auc = 0.373980
Epoch 234
Loss = 3.9308e-01, PNorm = 2.4009, GNorm = 1.1787, lr_0 = 6.7779e-04
Validation prc-auc = 0.374324
Epoch 235
Validation prc-auc = 0.374704
Epoch 236
Validation prc-auc = 0.375910
Epoch 237
Validation prc-auc = 0.375849
Epoch 238
Validation prc-auc = 0.373800
Epoch 239
Loss = 3.8011e-01, PNorm = 2.4262, GNorm = 0.9516, lr_0 = 6.7200e-04
Validation prc-auc = 0.375119
Epoch 240
Validation prc-auc = 0.374638
Epoch 241
Validation prc-auc = 0.373328
Epoch 242
Validation prc-auc = 0.373189
Epoch 243
Validation prc-auc = 0.374166
Epoch 244
Loss = 4.4578e-01, PNorm = 2.4507, GNorm = 1.4749, lr_0 = 6.6625e-04
Validation prc-auc = 0.373506
Epoch 245
Validation prc-auc = 0.372911
Epoch 246
Validation prc-auc = 0.371794
Epoch 247
Validation prc-auc = 0.370864
Epoch 248
Validation prc-auc = 0.370542
Epoch 249
Loss = 4.0727e-01, PNorm = 2.4755, GNorm = 1.3851, lr_0 = 6.6056e-04
Validation prc-auc = 0.369059
Epoch 250
Validation prc-auc = 0.369210
Epoch 251
Validation prc-auc = 0.366697
Epoch 252
Validation prc-auc = 0.364109
Epoch 253
Validation prc-auc = 0.363277
Epoch 254
Loss = 3.6287e-01, PNorm = 2.5010, GNorm = 0.9167, lr_0 = 6.5491e-04
Validation prc-auc = 0.363557
Epoch 255
Validation prc-auc = 0.363386
Epoch 256
Validation prc-auc = 0.362980
Epoch 257
Validation prc-auc = 0.364186
Epoch 258
Validation prc-auc = 0.364442
Epoch 259
Loss = 3.4386e-01, PNorm = 2.5284, GNorm = 1.3861, lr_0 = 6.4931e-04
Validation prc-auc = 0.364946
Epoch 260
Validation prc-auc = 0.369333
Epoch 261
Validation prc-auc = 0.372406
Epoch 262
Validation prc-auc = 0.375130
Epoch 263
Validation prc-auc = 0.375994
Epoch 264
Loss = 3.5360e-01, PNorm = 2.5543, GNorm = 1.0247, lr_0 = 6.4376e-04
Validation prc-auc = 0.376950
Epoch 265
Validation prc-auc = 0.378569
Epoch 266
Validation prc-auc = 0.380647
Epoch 267
Validation prc-auc = 0.380708
Epoch 268
Validation prc-auc = 0.380571
Epoch 269
Loss = 4.2174e-01, PNorm = 2.5803, GNorm = 0.9109, lr_0 = 6.3826e-04
Validation prc-auc = 0.380625
Epoch 270
Validation prc-auc = 0.380744
Epoch 271
Validation prc-auc = 0.380782
Epoch 272
Validation prc-auc = 0.380782
Epoch 273
Validation prc-auc = 0.382970
Epoch 274
Loss = 3.4437e-01, PNorm = 2.6043, GNorm = 1.1301, lr_0 = 6.3280e-04
Validation prc-auc = 0.385460
Epoch 275
Validation prc-auc = 0.390268
Epoch 276
Validation prc-auc = 0.390319
Epoch 277
Validation prc-auc = 0.390265
Epoch 278
Validation prc-auc = 0.390604
Epoch 279
Loss = 4.3338e-01, PNorm = 2.6278, GNorm = 1.3661, lr_0 = 6.2739e-04
Validation prc-auc = 0.390706
Epoch 280
Validation prc-auc = 0.390822
Epoch 281
Validation prc-auc = 0.390835
Epoch 282
Validation prc-auc = 0.383554
Epoch 283
Validation prc-auc = 0.382522
Epoch 284
Loss = 4.4911e-01, PNorm = 2.6500, GNorm = 1.1867, lr_0 = 6.2203e-04
Validation prc-auc = 0.381149
Epoch 285
Validation prc-auc = 0.376535
Epoch 286
Validation prc-auc = 0.373094
Epoch 287
Validation prc-auc = 0.372671
Epoch 288
Validation prc-auc = 0.371252
Epoch 289
Loss = 4.2606e-01, PNorm = 2.6692, GNorm = 1.3577, lr_0 = 6.1671e-04
Validation prc-auc = 0.371065
Epoch 290
Validation prc-auc = 0.370908
Epoch 291
Validation prc-auc = 0.371042
Epoch 292
Validation prc-auc = 0.371635
Epoch 293
Validation prc-auc = 0.371879
Epoch 294
Loss = 4.3248e-01, PNorm = 2.6899, GNorm = 1.1722, lr_0 = 6.1144e-04
Validation prc-auc = 0.371904
Epoch 295
Validation prc-auc = 0.373575
Epoch 296
Validation prc-auc = 0.373974
Epoch 297
Validation prc-auc = 0.375260
Epoch 298
Validation prc-auc = 0.376696
Epoch 299
Loss = 3.5688e-01, PNorm = 2.7113, GNorm = 1.1445, lr_0 = 6.0621e-04
Validation prc-auc = 0.378190
Model 0 best validation prc-auc = 0.406370 on epoch 93
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.360090
Ensemble test prc-auc = 0.360090
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=1428, out_features=1, bias=True)
  )
)
Number of parameters = 1,429
Moving model to cuda
Epoch 0
Validation prc-auc = 0.100179
Epoch 1
Validation prc-auc = 0.108725
Epoch 2
Validation prc-auc = 0.120547
Epoch 3
Validation prc-auc = 0.133662
Epoch 4
Loss = 6.8641e-01, PNorm = 1.4082, GNorm = 1.8530, lr_0 = 6.5000e-04
Validation prc-auc = 0.150201
Epoch 5
Validation prc-auc = 0.182620
Epoch 6
Validation prc-auc = 0.254769
Epoch 7
Validation prc-auc = 0.219350
Epoch 8
Validation prc-auc = 0.244479
Epoch 9
Loss = 5.7435e-01, PNorm = 1.4208, GNorm = 1.8259, lr_0 = 9.9743e-04
Validation prc-auc = 0.256437
Epoch 10
Validation prc-auc = 0.304462
Epoch 11
Validation prc-auc = 0.310961
Epoch 12
Validation prc-auc = 0.326884
Epoch 13
Validation prc-auc = 0.337241
Epoch 14
Loss = 5.3439e-01, PNorm = 1.4336, GNorm = 1.5222, lr_0 = 9.8890e-04
Validation prc-auc = 0.339496
Epoch 15
Validation prc-auc = 0.341578
Epoch 16
Validation prc-auc = 0.344492
Epoch 17
Validation prc-auc = 0.348667
Epoch 18
Validation prc-auc = 0.344653
Epoch 19
Loss = 5.7448e-01, PNorm = 1.4414, GNorm = 1.3105, lr_0 = 9.8045e-04
Validation prc-auc = 0.350972
Epoch 20
Validation prc-auc = 0.350513
Epoch 21
Validation prc-auc = 0.347792
Epoch 22
Validation prc-auc = 0.347372
Epoch 23
Validation prc-auc = 0.331359
Epoch 24
Loss = 5.5824e-01, PNorm = 1.4441, GNorm = 1.2052, lr_0 = 9.7207e-04
Validation prc-auc = 0.327560
Epoch 25
Validation prc-auc = 0.325961
Epoch 26
Validation prc-auc = 0.324898
Epoch 27
Validation prc-auc = 0.321774
Epoch 28
Validation prc-auc = 0.319691
Epoch 29
Loss = 5.7743e-01, PNorm = 1.4466, GNorm = 1.4434, lr_0 = 9.6376e-04
Validation prc-auc = 0.321682
Epoch 30
Validation prc-auc = 0.336336
Epoch 31
Validation prc-auc = 0.368253
Epoch 32
Validation prc-auc = 0.366906
Epoch 33
Validation prc-auc = 0.364119
Epoch 34
Loss = 4.8445e-01, PNorm = 1.4540, GNorm = 1.4201, lr_0 = 9.5552e-04
Validation prc-auc = 0.364503
Epoch 35
Validation prc-auc = 0.363066
Epoch 36
Validation prc-auc = 0.361783
Epoch 37
Validation prc-auc = 0.362105
Epoch 38
Validation prc-auc = 0.361780
Epoch 39
Loss = 5.2767e-01, PNorm = 1.4675, GNorm = 1.3364, lr_0 = 9.4735e-04
Validation prc-auc = 0.362035
Epoch 40
Validation prc-auc = 0.362771
Epoch 41
Validation prc-auc = 0.362244
Epoch 42
Validation prc-auc = 0.362061
Epoch 43
Validation prc-auc = 0.359984
Epoch 44
Loss = 4.7864e-01, PNorm = 1.4861, GNorm = 1.5236, lr_0 = 9.3925e-04
Validation prc-auc = 0.358119
Epoch 45
Validation prc-auc = 0.357551
Epoch 46
Validation prc-auc = 0.354395
Epoch 47
Validation prc-auc = 0.353919
Epoch 48
Validation prc-auc = 0.323101
Epoch 49
Loss = 4.5588e-01, PNorm = 1.5046, GNorm = 1.7952, lr_0 = 9.3122e-04
Validation prc-auc = 0.313824
Epoch 50
Validation prc-auc = 0.302545
Epoch 51
Validation prc-auc = 0.290621
Epoch 52
Validation prc-auc = 0.289496
Epoch 53
Validation prc-auc = 0.285773
Epoch 54
Loss = 4.5502e-01, PNorm = 1.5227, GNorm = 1.2482, lr_0 = 9.2326e-04
Validation prc-auc = 0.284624
Epoch 55
Validation prc-auc = 0.286566
Epoch 56
Validation prc-auc = 0.286025
Epoch 57
Validation prc-auc = 0.285893
Epoch 58
Validation prc-auc = 0.284860
Epoch 59
Loss = 4.3838e-01, PNorm = 1.5422, GNorm = 1.1874, lr_0 = 9.1537e-04
Validation prc-auc = 0.285968
Epoch 60
Validation prc-auc = 0.287477
Epoch 61
Validation prc-auc = 0.309902
Epoch 62
Validation prc-auc = 0.366772
Epoch 63
Validation prc-auc = 0.381879
Epoch 64
Loss = 4.3436e-01, PNorm = 1.5631, GNorm = 1.2270, lr_0 = 9.0754e-04
Validation prc-auc = 0.382414
Epoch 65
Validation prc-auc = 0.385461
Epoch 66
Validation prc-auc = 0.387879
Epoch 67
Validation prc-auc = 0.397495
Epoch 68
Validation prc-auc = 0.402138
Epoch 69
Loss = 4.6389e-01, PNorm = 1.5847, GNorm = 1.3146, lr_0 = 8.9978e-04
Validation prc-auc = 0.403314
Epoch 70
Validation prc-auc = 0.403317
Epoch 71
Validation prc-auc = 0.403481
Epoch 72
Validation prc-auc = 0.405218
Epoch 73
Validation prc-auc = 0.403345
Epoch 74
Loss = 4.1692e-01, PNorm = 1.6077, GNorm = 1.0968, lr_0 = 8.9209e-04
Validation prc-auc = 0.404737
Epoch 75
Validation prc-auc = 0.404510
Epoch 76
Validation prc-auc = 0.403993
Epoch 77
Validation prc-auc = 0.397061
Epoch 78
Validation prc-auc = 0.390130
Epoch 79
Loss = 4.1770e-01, PNorm = 1.6260, GNorm = 1.4501, lr_0 = 8.8447e-04
Validation prc-auc = 0.386227
Epoch 80
Validation prc-auc = 0.383883
Epoch 81
Validation prc-auc = 0.383352
Epoch 82
Validation prc-auc = 0.381166
Epoch 83
Validation prc-auc = 0.381067
Epoch 84
Loss = 4.5733e-01, PNorm = 1.6489, GNorm = 1.0677, lr_0 = 8.7691e-04
Validation prc-auc = 0.381001
Epoch 85
Validation prc-auc = 0.385310
Epoch 86
Validation prc-auc = 0.387816
Epoch 87
Validation prc-auc = 0.388873
Epoch 88
Validation prc-auc = 0.389799
Epoch 89
Loss = 5.4891e-01, PNorm = 1.6738, GNorm = 1.3637, lr_0 = 8.6941e-04
Validation prc-auc = 0.388865
Epoch 90
Validation prc-auc = 0.385606
Epoch 91
Validation prc-auc = 0.385122
Epoch 92
Validation prc-auc = 0.385668
Epoch 93
Validation prc-auc = 0.386851
Epoch 94
Loss = 4.8468e-01, PNorm = 1.6993, GNorm = 1.7696, lr_0 = 8.6198e-04
Validation prc-auc = 0.389122
Epoch 95
Validation prc-auc = 0.389473
Epoch 96
Validation prc-auc = 0.393500
Epoch 97
Validation prc-auc = 0.394437
Epoch 98
Validation prc-auc = 0.394434
Epoch 99
Loss = 4.3378e-01, PNorm = 1.7235, GNorm = 1.2810, lr_0 = 8.5461e-04
Validation prc-auc = 0.392589
Epoch 100
Validation prc-auc = 0.393136
Epoch 101
Validation prc-auc = 0.390176
Epoch 102
Validation prc-auc = 0.388769
Epoch 103
Validation prc-auc = 0.388521
Epoch 104
Loss = 4.4408e-01, PNorm = 1.7474, GNorm = 1.1640, lr_0 = 8.4730e-04
Validation prc-auc = 0.386700
Epoch 105
Validation prc-auc = 0.384370
Epoch 106
Validation prc-auc = 0.379401
Epoch 107
Validation prc-auc = 0.379483
Epoch 108
Validation prc-auc = 0.379196
Epoch 109
Loss = 3.8731e-01, PNorm = 1.7685, GNorm = 1.1558, lr_0 = 8.4006e-04
Validation prc-auc = 0.379782
Epoch 110
Validation prc-auc = 0.379862
Epoch 111
Validation prc-auc = 0.379516
Epoch 112
Validation prc-auc = 0.382365
Epoch 113
Validation prc-auc = 0.385278
Epoch 114
Loss = 5.0665e-01, PNorm = 1.7916, GNorm = 1.3171, lr_0 = 8.3288e-04
Validation prc-auc = 0.386368
Epoch 115
Validation prc-auc = 0.388492
Epoch 116
Validation prc-auc = 0.389591
Epoch 117
Validation prc-auc = 0.391339
Epoch 118
Validation prc-auc = 0.385592
Epoch 119
Loss = 4.5586e-01, PNorm = 1.8183, GNorm = 0.9774, lr_0 = 8.2576e-04
Validation prc-auc = 0.383363
Epoch 120
Validation prc-auc = 0.382966
Epoch 121
Validation prc-auc = 0.381080
Epoch 122
Validation prc-auc = 0.378213
Epoch 123
Validation prc-auc = 0.377034
Epoch 124
Loss = 4.6689e-01, PNorm = 1.8444, GNorm = 1.2278, lr_0 = 8.1870e-04
Validation prc-auc = 0.372379
Epoch 125
Validation prc-auc = 0.367163
Epoch 126
Validation prc-auc = 0.366846
Epoch 127
Validation prc-auc = 0.364025
Epoch 128
Validation prc-auc = 0.363984
Epoch 129
Loss = 4.2664e-01, PNorm = 1.8693, GNorm = 1.5480, lr_0 = 8.1170e-04
Validation prc-auc = 0.363747
Epoch 130
Validation prc-auc = 0.363305
Epoch 131
Validation prc-auc = 0.365077
Epoch 132
Validation prc-auc = 0.365861
Epoch 133
Validation prc-auc = 0.366292
Epoch 134
Loss = 4.8685e-01, PNorm = 1.8968, GNorm = 1.3742, lr_0 = 8.0476e-04
Validation prc-auc = 0.365553
Epoch 135
Validation prc-auc = 0.366015
Epoch 136
Validation prc-auc = 0.364106
Epoch 137
Validation prc-auc = 0.363863
Epoch 138
Validation prc-auc = 0.362754
Epoch 139
Loss = 4.4898e-01, PNorm = 1.9251, GNorm = 0.9778, lr_0 = 7.9788e-04
Validation prc-auc = 0.362082
Epoch 140
Validation prc-auc = 0.361583
Epoch 141
Validation prc-auc = 0.361166
Epoch 142
Validation prc-auc = 0.361477
Epoch 143
Validation prc-auc = 0.361669
Epoch 144
Loss = 4.5201e-01, PNorm = 1.9548, GNorm = 1.1574, lr_0 = 7.9106e-04
Validation prc-auc = 0.360932
Epoch 145
Validation prc-auc = 0.360587
Epoch 146
Validation prc-auc = 0.359597
Epoch 147
Validation prc-auc = 0.358140
Epoch 148
Validation prc-auc = 0.358761
Epoch 149
Loss = 4.4483e-01, PNorm = 1.9804, GNorm = 1.5056, lr_0 = 7.8430e-04
Validation prc-auc = 0.359723
Epoch 150
Validation prc-auc = 0.362410
Epoch 151
Validation prc-auc = 0.364007
Epoch 152
Validation prc-auc = 0.366837
Epoch 153
Validation prc-auc = 0.367568
Epoch 154
Loss = 3.2810e-01, PNorm = 2.0091, GNorm = 0.9567, lr_0 = 7.7759e-04
Validation prc-auc = 0.370293
Epoch 155
Validation prc-auc = 0.373839
Epoch 156
Validation prc-auc = 0.375827
Epoch 157
Validation prc-auc = 0.377791
Epoch 158
Validation prc-auc = 0.377976
Epoch 159
Loss = 4.1396e-01, PNorm = 2.0413, GNorm = 1.0962, lr_0 = 7.7095e-04
Validation prc-auc = 0.378715
Epoch 160
Validation prc-auc = 0.380916
Epoch 161
Validation prc-auc = 0.380916
Epoch 162
Validation prc-auc = 0.379948
Epoch 163
Validation prc-auc = 0.380933
Epoch 164
Loss = 4.1639e-01, PNorm = 2.0695, GNorm = 1.4829, lr_0 = 7.6436e-04
Validation prc-auc = 0.378121
Epoch 165
Validation prc-auc = 0.378431
Epoch 166
Validation prc-auc = 0.376941
Epoch 167
Validation prc-auc = 0.375461
Epoch 168
Validation prc-auc = 0.375866
Epoch 169
Loss = 3.3803e-01, PNorm = 2.0930, GNorm = 0.8812, lr_0 = 7.5782e-04
Validation prc-auc = 0.375347
Epoch 170
Validation prc-auc = 0.373850
Epoch 171
Validation prc-auc = 0.375828
Epoch 172
Validation prc-auc = 0.375287
Epoch 173
Validation prc-auc = 0.375146
Epoch 174
Loss = 4.1865e-01, PNorm = 2.1200, GNorm = 1.1366, lr_0 = 7.5134e-04
Validation prc-auc = 0.377131
Epoch 175
Validation prc-auc = 0.376524
Epoch 176
Validation prc-auc = 0.375809
Epoch 177
Validation prc-auc = 0.375116
Epoch 178
Validation prc-auc = 0.373483
Epoch 179
Loss = 3.8480e-01, PNorm = 2.1481, GNorm = 0.8833, lr_0 = 7.4492e-04
Validation prc-auc = 0.373604
Epoch 180
Validation prc-auc = 0.373214
Epoch 181
Validation prc-auc = 0.372965
Epoch 182
Validation prc-auc = 0.372753
Epoch 183
Validation prc-auc = 0.372929
Epoch 184
Loss = 3.6202e-01, PNorm = 2.1744, GNorm = 0.9163, lr_0 = 7.3855e-04
Validation prc-auc = 0.372804
Epoch 185
Validation prc-auc = 0.373075
Epoch 186
Validation prc-auc = 0.373834
Epoch 187
Validation prc-auc = 0.372920
Epoch 188
Validation prc-auc = 0.371700
Epoch 189
Loss = 4.1438e-01, PNorm = 2.2014, GNorm = 1.3149, lr_0 = 7.3224e-04
Validation prc-auc = 0.369873
Epoch 190
Validation prc-auc = 0.369610
Epoch 191
Validation prc-auc = 0.369831
Epoch 192
Validation prc-auc = 0.370099
Epoch 193
Validation prc-auc = 0.370614
Epoch 194
Loss = 3.6769e-01, PNorm = 2.2274, GNorm = 0.9195, lr_0 = 7.2598e-04
Validation prc-auc = 0.373218
Epoch 195
Validation prc-auc = 0.374505
Epoch 196
Validation prc-auc = 0.374319
Epoch 197
Validation prc-auc = 0.375050
Epoch 198
Validation prc-auc = 0.375375
Epoch 199
Loss = 4.3556e-01, PNorm = 2.2533, GNorm = 1.2576, lr_0 = 7.1977e-04
Validation prc-auc = 0.378689
Epoch 200
Validation prc-auc = 0.382180
Epoch 201
Validation prc-auc = 0.387026
Epoch 202
Validation prc-auc = 0.387891
Epoch 203
Validation prc-auc = 0.388133
Epoch 204
Loss = 3.9136e-01, PNorm = 2.2794, GNorm = 1.3223, lr_0 = 7.1362e-04
Validation prc-auc = 0.391807
Epoch 205
Validation prc-auc = 0.391527
Epoch 206
Validation prc-auc = 0.391762
Epoch 207
Validation prc-auc = 0.391049
Epoch 208
Validation prc-auc = 0.390287
Epoch 209
Loss = 4.0075e-01, PNorm = 2.3019, GNorm = 0.8800, lr_0 = 7.0752e-04
Validation prc-auc = 0.389878
Epoch 210
Validation prc-auc = 0.386649
Epoch 211
Validation prc-auc = 0.386439
Epoch 212
Validation prc-auc = 0.382002
Epoch 213
Validation prc-auc = 0.378521
Epoch 214
Loss = 3.7478e-01, PNorm = 2.3247, GNorm = 1.1694, lr_0 = 7.0147e-04
Validation prc-auc = 0.377228
Epoch 215
Validation prc-auc = 0.373650
Epoch 216
Validation prc-auc = 0.370152
Epoch 217
Validation prc-auc = 0.368406
Epoch 218
Validation prc-auc = 0.366270
Epoch 219
Loss = 3.8917e-01, PNorm = 2.3494, GNorm = 1.0434, lr_0 = 6.9548e-04
Validation prc-auc = 0.367948
Epoch 220
Validation prc-auc = 0.368936
Epoch 221
Validation prc-auc = 0.370530
Epoch 222
Validation prc-auc = 0.369716
Epoch 223
Validation prc-auc = 0.369804
Epoch 224
Loss = 3.1446e-01, PNorm = 2.3740, GNorm = 0.9743, lr_0 = 6.8953e-04
Validation prc-auc = 0.368068
Epoch 225
Validation prc-auc = 0.367660
Epoch 226
Validation prc-auc = 0.367470
Epoch 227
Validation prc-auc = 0.365361
Epoch 228
Validation prc-auc = 0.365646
Epoch 229
Loss = 3.6825e-01, PNorm = 2.3985, GNorm = 1.0389, lr_0 = 6.8364e-04
Validation prc-auc = 0.366020
Epoch 230
Validation prc-auc = 0.365029
Epoch 231
Validation prc-auc = 0.365616
Epoch 232
Validation prc-auc = 0.364624
Epoch 233
Validation prc-auc = 0.368623
Epoch 234
Loss = 3.6996e-01, PNorm = 2.4230, GNorm = 0.9153, lr_0 = 6.7779e-04
Validation prc-auc = 0.369379
Epoch 235
Validation prc-auc = 0.371589
Epoch 236
Validation prc-auc = 0.373571
Epoch 237
Validation prc-auc = 0.377426
Epoch 238
Validation prc-auc = 0.377997
Epoch 239
Loss = 4.1502e-01, PNorm = 2.4473, GNorm = 1.2503, lr_0 = 6.7200e-04
Validation prc-auc = 0.378537
Epoch 240
Validation prc-auc = 0.375701
Epoch 241
Validation prc-auc = 0.371483
Epoch 242
Validation prc-auc = 0.369219
Epoch 243
Validation prc-auc = 0.367945
Epoch 244
Loss = 3.7631e-01, PNorm = 2.4707, GNorm = 1.1770, lr_0 = 6.6625e-04
Validation prc-auc = 0.368057
Epoch 245
Validation prc-auc = 0.369492
Epoch 246
Validation prc-auc = 0.370087
Epoch 247
Validation prc-auc = 0.370894
Epoch 248
Validation prc-auc = 0.370683
Epoch 249
Loss = 3.4328e-01, PNorm = 2.4955, GNorm = 1.0634, lr_0 = 6.6056e-04
Validation prc-auc = 0.369151
Epoch 250
Validation prc-auc = 0.369334
Epoch 251
Validation prc-auc = 0.369046
Epoch 252
Validation prc-auc = 0.368114
Epoch 253
Validation prc-auc = 0.364295
Epoch 254
Loss = 3.4901e-01, PNorm = 2.5198, GNorm = 1.1823, lr_0 = 6.5491e-04
Validation prc-auc = 0.363046
Epoch 255
Validation prc-auc = 0.363188
Epoch 256
Validation prc-auc = 0.365976
Epoch 257
Validation prc-auc = 0.366714
Epoch 258
Validation prc-auc = 0.366830
Epoch 259
Loss = 4.5090e-01, PNorm = 2.5455, GNorm = 1.3523, lr_0 = 6.4931e-04
Validation prc-auc = 0.367523
Epoch 260
Validation prc-auc = 0.367993
Epoch 261
Validation prc-auc = 0.369568
Epoch 262
Validation prc-auc = 0.369510
Epoch 263
Validation prc-auc = 0.369633
Epoch 264
Loss = 3.2751e-01, PNorm = 2.5690, GNorm = 0.9874, lr_0 = 6.4376e-04
Validation prc-auc = 0.370181
Epoch 265
Validation prc-auc = 0.370195
Epoch 266
Validation prc-auc = 0.372630
Epoch 267
Validation prc-auc = 0.373524
Epoch 268
Validation prc-auc = 0.373862
Epoch 269
Loss = 3.8450e-01, PNorm = 2.5926, GNorm = 0.9001, lr_0 = 6.3826e-04
Validation prc-auc = 0.372374
Epoch 270
Validation prc-auc = 0.370618
Epoch 271
Validation prc-auc = 0.370559
Epoch 272
Validation prc-auc = 0.368612
Epoch 273
Validation prc-auc = 0.366648
Epoch 274
Loss = 3.4700e-01, PNorm = 2.6148, GNorm = 1.0957, lr_0 = 6.3280e-04
Validation prc-auc = 0.365542
Epoch 275
Validation prc-auc = 0.364582
Epoch 276
Validation prc-auc = 0.364305
Epoch 277
Validation prc-auc = 0.364243
Epoch 278
Validation prc-auc = 0.365109
Epoch 279
Loss = 3.3227e-01, PNorm = 2.6389, GNorm = 0.9206, lr_0 = 6.2739e-04
Validation prc-auc = 0.365583
Epoch 280
Validation prc-auc = 0.366775
Epoch 281
Validation prc-auc = 0.366687
Epoch 282
Validation prc-auc = 0.365691
Epoch 283
Validation prc-auc = 0.366228
Epoch 284
Loss = 4.0048e-01, PNorm = 2.6627, GNorm = 1.0846, lr_0 = 6.2203e-04
Validation prc-auc = 0.365915
Epoch 285
Validation prc-auc = 0.366603
Epoch 286
Validation prc-auc = 0.366720
Epoch 287
Validation prc-auc = 0.366720
Epoch 288
Validation prc-auc = 0.367914
Epoch 289
Loss = 4.1310e-01, PNorm = 2.6871, GNorm = 1.1953, lr_0 = 6.1671e-04
Validation prc-auc = 0.368311
Epoch 290
Validation prc-auc = 0.367335
Epoch 291
Validation prc-auc = 0.366383
Epoch 292
Validation prc-auc = 0.366996
Epoch 293
Validation prc-auc = 0.364920
Epoch 294
Loss = 3.6435e-01, PNorm = 2.7092, GNorm = 0.9652, lr_0 = 6.1144e-04
Validation prc-auc = 0.363683
Epoch 295
Validation prc-auc = 0.363673
Epoch 296
Validation prc-auc = 0.365424
Epoch 297
Validation prc-auc = 0.366278
Epoch 298
Validation prc-auc = 0.366233
Epoch 299
Loss = 3.8128e-01, PNorm = 2.7333, GNorm = 1.6065, lr_0 = 6.0621e-04
Validation prc-auc = 0.367548
Model 0 best validation prc-auc = 0.405218 on epoch 72
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.427028
Ensemble test prc-auc = 0.427028
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=1428, out_features=1, bias=True)
  )
)
Number of parameters = 1,429
Moving model to cuda
Epoch 0
Validation prc-auc = 0.101961
Epoch 1
Validation prc-auc = 0.114190
Epoch 2
Validation prc-auc = 0.126901
Epoch 3
Validation prc-auc = 0.140435
Epoch 4
Loss = 6.2700e-01, PNorm = 1.4081, GNorm = 1.7509, lr_0 = 6.5000e-04
Validation prc-auc = 0.163641
Epoch 5
Validation prc-auc = 0.174718
Epoch 6
Validation prc-auc = 0.203045
Epoch 7
Validation prc-auc = 0.229844
Epoch 8
Validation prc-auc = 0.243956
Epoch 9
Loss = 5.7559e-01, PNorm = 1.4160, GNorm = 1.6711, lr_0 = 9.9743e-04
Validation prc-auc = 0.253230
Epoch 10
Validation prc-auc = 0.254395
Epoch 11
Validation prc-auc = 0.274421
Epoch 12
Validation prc-auc = 0.280363
Epoch 13
Validation prc-auc = 0.270781
Epoch 14
Loss = 5.8002e-01, PNorm = 1.4268, GNorm = 1.1852, lr_0 = 9.8890e-04
Validation prc-auc = 0.321990
Epoch 15
Validation prc-auc = 0.321223
Epoch 16
Validation prc-auc = 0.320718
Epoch 17
Validation prc-auc = 0.321278
Epoch 18
Validation prc-auc = 0.320421
Epoch 19
Loss = 6.3860e-01, PNorm = 1.4314, GNorm = 1.9481, lr_0 = 9.8045e-04
Validation prc-auc = 0.317163
Epoch 20
Validation prc-auc = 0.313976
Epoch 21
Validation prc-auc = 0.312954
Epoch 22
Validation prc-auc = 0.312615
Epoch 23
Validation prc-auc = 0.303736
Epoch 24
Loss = 5.2584e-01, PNorm = 1.4334, GNorm = 1.3577, lr_0 = 9.7207e-04
Validation prc-auc = 0.294551
Epoch 25
Validation prc-auc = 0.292206
Epoch 26
Validation prc-auc = 0.289514
Epoch 27
Validation prc-auc = 0.291166
Epoch 28
Validation prc-auc = 0.278287
Epoch 29
Loss = 5.3325e-01, PNorm = 1.4390, GNorm = 1.6040, lr_0 = 9.6376e-04
Validation prc-auc = 0.278156
Epoch 30
Validation prc-auc = 0.288667
Epoch 31
Validation prc-auc = 0.287649
Epoch 32
Validation prc-auc = 0.315332
Epoch 33
Validation prc-auc = 0.345899
Epoch 34
Loss = 4.7996e-01, PNorm = 1.4483, GNorm = 1.1283, lr_0 = 9.5552e-04
Validation prc-auc = 0.354226
Epoch 35
Validation prc-auc = 0.337155
Epoch 36
Validation prc-auc = 0.309704
Epoch 37
Validation prc-auc = 0.358571
Epoch 38
Validation prc-auc = 0.359913
Epoch 39
Loss = 5.1863e-01, PNorm = 1.4610, GNorm = 1.7251, lr_0 = 9.4735e-04
Validation prc-auc = 0.361199
Epoch 40
Validation prc-auc = 0.365705
Epoch 41
Validation prc-auc = 0.366899
Epoch 42
Validation prc-auc = 0.369047
Epoch 43
Validation prc-auc = 0.369117
Epoch 44
Loss = 4.7378e-01, PNorm = 1.4787, GNorm = 1.2346, lr_0 = 9.3925e-04
Validation prc-auc = 0.371222
Epoch 45
Validation prc-auc = 0.372411
Epoch 46
Validation prc-auc = 0.378915
Epoch 47
Validation prc-auc = 0.383976
Epoch 48
Validation prc-auc = 0.384557
Epoch 49
Loss = 4.9419e-01, PNorm = 1.4967, GNorm = 1.5955, lr_0 = 9.3122e-04
Validation prc-auc = 0.393677
Epoch 50
Validation prc-auc = 0.393488
Epoch 51
Validation prc-auc = 0.390930
Epoch 52
Validation prc-auc = 0.390236
Epoch 53
Validation prc-auc = 0.374362
Epoch 54
Loss = 4.7801e-01, PNorm = 1.5121, GNorm = 1.4642, lr_0 = 9.2326e-04
Validation prc-auc = 0.367794
Epoch 55
Validation prc-auc = 0.364260
Epoch 56
Validation prc-auc = 0.361403
Epoch 57
Validation prc-auc = 0.311471
Epoch 58
Validation prc-auc = 0.312440
Epoch 59
Loss = 5.4277e-01, PNorm = 1.5279, GNorm = 1.3608, lr_0 = 9.1537e-04
Validation prc-auc = 0.339781
Epoch 60
Validation prc-auc = 0.361096
Epoch 61
Validation prc-auc = 0.362800
Epoch 62
Validation prc-auc = 0.381885
Epoch 63
Validation prc-auc = 0.382541
Epoch 64
Loss = 4.3697e-01, PNorm = 1.5515, GNorm = 1.2433, lr_0 = 9.0754e-04
Validation prc-auc = 0.382927
Epoch 65
Validation prc-auc = 0.383115
Epoch 66
Validation prc-auc = 0.384965
Epoch 67
Validation prc-auc = 0.387761
Epoch 68
Validation prc-auc = 0.385732
Epoch 69
Loss = 4.9935e-01, PNorm = 1.5744, GNorm = 1.1593, lr_0 = 8.9978e-04
Validation prc-auc = 0.386014
Epoch 70
Validation prc-auc = 0.385628
Epoch 71
Validation prc-auc = 0.380163
Epoch 72
Validation prc-auc = 0.376580
Epoch 73
Validation prc-auc = 0.373168
Epoch 74
Loss = 4.4531e-01, PNorm = 1.5950, GNorm = 1.5664, lr_0 = 8.9209e-04
Validation prc-auc = 0.372332
Epoch 75
Validation prc-auc = 0.372933
Epoch 76
Validation prc-auc = 0.372530
Epoch 77
Validation prc-auc = 0.373128
Epoch 78
Validation prc-auc = 0.373854
Epoch 79
Loss = 4.4906e-01, PNorm = 1.6183, GNorm = 1.4482, lr_0 = 8.8447e-04
Validation prc-auc = 0.375435
Epoch 80
Validation prc-auc = 0.382173
Epoch 81
Validation prc-auc = 0.383930
Epoch 82
Validation prc-auc = 0.384972
Epoch 83
Validation prc-auc = 0.381982
Epoch 84
Loss = 4.5237e-01, PNorm = 1.6392, GNorm = 1.2086, lr_0 = 8.7691e-04
Validation prc-auc = 0.383567
Epoch 85
Validation prc-auc = 0.383653
Epoch 86
Validation prc-auc = 0.384453
Epoch 87
Validation prc-auc = 0.384455
Epoch 88
Validation prc-auc = 0.384167
Epoch 89
Loss = 3.7745e-01, PNorm = 1.6625, GNorm = 1.0069, lr_0 = 8.6941e-04
Validation prc-auc = 0.384780
Epoch 90
Validation prc-auc = 0.384780
Epoch 91
Validation prc-auc = 0.389542
Epoch 92
Validation prc-auc = 0.390809
Epoch 93
Validation prc-auc = 0.393850
Epoch 94
Loss = 4.7081e-01, PNorm = 1.6909, GNorm = 1.2791, lr_0 = 8.6198e-04
Validation prc-auc = 0.394395
Epoch 95
Validation prc-auc = 0.395147
Epoch 96
Validation prc-auc = 0.396635
Epoch 97
Validation prc-auc = 0.401444
Epoch 98
Validation prc-auc = 0.401745
Epoch 99
Loss = 4.2718e-01, PNorm = 1.7164, GNorm = 1.1830, lr_0 = 8.5461e-04
Validation prc-auc = 0.400366
Epoch 100
Validation prc-auc = 0.400909
Epoch 101
Validation prc-auc = 0.400628
Epoch 102
Validation prc-auc = 0.399862
Epoch 103
Validation prc-auc = 0.401842
Epoch 104
Loss = 3.7792e-01, PNorm = 1.7403, GNorm = 1.0546, lr_0 = 8.4730e-04
Validation prc-auc = 0.401165
Epoch 105
Validation prc-auc = 0.396835
Epoch 106
Validation prc-auc = 0.395104
Epoch 107
Validation prc-auc = 0.395185
Epoch 108
Validation prc-auc = 0.395449
Epoch 109
Loss = 4.6646e-01, PNorm = 1.7665, GNorm = 1.3355, lr_0 = 8.4006e-04
Validation prc-auc = 0.394896
Epoch 110
Validation prc-auc = 0.392152
Epoch 111
Validation prc-auc = 0.391439
Epoch 112
Validation prc-auc = 0.389777
Epoch 113
Validation prc-auc = 0.387770
Epoch 114
Loss = 3.6592e-01, PNorm = 1.7910, GNorm = 0.9811, lr_0 = 8.3288e-04
Validation prc-auc = 0.386498
Epoch 115
Validation prc-auc = 0.388025
Epoch 116
Validation prc-auc = 0.389123
Epoch 117
Validation prc-auc = 0.389274
Epoch 118
Validation prc-auc = 0.395410
Epoch 119
Loss = 4.7454e-01, PNorm = 1.8174, GNorm = 1.0019, lr_0 = 8.2576e-04
Validation prc-auc = 0.395012
Epoch 120
Validation prc-auc = 0.392126
Epoch 121
Validation prc-auc = 0.392056
Epoch 122
Validation prc-auc = 0.392368
Epoch 123
Validation prc-auc = 0.398228
Epoch 124
Loss = 4.2429e-01, PNorm = 1.8442, GNorm = 1.2075, lr_0 = 8.1870e-04
Validation prc-auc = 0.398238
Epoch 125
Validation prc-auc = 0.395422
Epoch 126
Validation prc-auc = 0.389444
Epoch 127
Validation prc-auc = 0.387595
Epoch 128
Validation prc-auc = 0.381283
Epoch 129
Loss = 4.1161e-01, PNorm = 1.8685, GNorm = 0.8878, lr_0 = 8.1170e-04
Validation prc-auc = 0.376266
Epoch 130
Validation prc-auc = 0.375933
Epoch 131
Validation prc-auc = 0.375630
Epoch 132
Validation prc-auc = 0.377178
Epoch 133
Validation prc-auc = 0.377650
Epoch 134
Loss = 4.1539e-01, PNorm = 1.8967, GNorm = 1.1240, lr_0 = 8.0476e-04
Validation prc-auc = 0.379719
Epoch 135
Validation prc-auc = 0.382824
Epoch 136
Validation prc-auc = 0.386029
Epoch 137
Validation prc-auc = 0.389614
Epoch 138
Validation prc-auc = 0.393878
Epoch 139
Loss = 4.1491e-01, PNorm = 1.9256, GNorm = 1.0731, lr_0 = 7.9788e-04
Validation prc-auc = 0.399024
Epoch 140
Validation prc-auc = 0.402030
Epoch 141
Validation prc-auc = 0.402771
Epoch 142
Validation prc-auc = 0.402904
Epoch 143
Validation prc-auc = 0.401961
Epoch 144
Loss = 3.8200e-01, PNorm = 1.9527, GNorm = 1.1534, lr_0 = 7.9106e-04
Validation prc-auc = 0.404534
Epoch 145
Validation prc-auc = 0.398696
Epoch 146
Validation prc-auc = 0.398125
Epoch 147
Validation prc-auc = 0.397798
Epoch 148
Validation prc-auc = 0.393215
Epoch 149
Loss = 4.3747e-01, PNorm = 1.9783, GNorm = 1.4856, lr_0 = 7.8430e-04
Validation prc-auc = 0.389868
Epoch 150
Validation prc-auc = 0.385494
Epoch 151
Validation prc-auc = 0.381545
Epoch 152
Validation prc-auc = 0.379702
Epoch 153
Validation prc-auc = 0.376869
Epoch 154
Loss = 3.5032e-01, PNorm = 2.0045, GNorm = 0.9323, lr_0 = 7.7759e-04
Validation prc-auc = 0.364830
Epoch 155
Validation prc-auc = 0.380742
Epoch 156
Validation prc-auc = 0.383964
Epoch 157
Validation prc-auc = 0.392267
Epoch 158
Validation prc-auc = 0.392859
Epoch 159
Loss = 3.8553e-01, PNorm = 2.0359, GNorm = 1.0361, lr_0 = 7.7095e-04
Validation prc-auc = 0.393924
Epoch 160
Validation prc-auc = 0.404191
Epoch 161
Validation prc-auc = 0.406110
Epoch 162
Validation prc-auc = 0.414853
Epoch 163
Validation prc-auc = 0.414694
Epoch 164
Loss = 4.2606e-01, PNorm = 2.0648, GNorm = 1.1079, lr_0 = 7.6436e-04
Validation prc-auc = 0.414903
Epoch 165
Validation prc-auc = 0.415764
Epoch 166
Validation prc-auc = 0.415661
Epoch 167
Validation prc-auc = 0.414028
Epoch 168
Validation prc-auc = 0.413827
Epoch 169
Loss = 3.7747e-01, PNorm = 2.0943, GNorm = 1.2871, lr_0 = 7.5782e-04
Validation prc-auc = 0.413289
Epoch 170
Validation prc-auc = 0.412979
Epoch 171
Validation prc-auc = 0.413048
Epoch 172
Validation prc-auc = 0.412096
Epoch 173
Validation prc-auc = 0.406069
Epoch 174
Loss = 3.7227e-01, PNorm = 2.1199, GNorm = 1.1411, lr_0 = 7.5134e-04
Validation prc-auc = 0.399846
Epoch 175
Validation prc-auc = 0.400095
Epoch 176
Validation prc-auc = 0.396937
Epoch 177
Validation prc-auc = 0.395617
Epoch 178
Validation prc-auc = 0.393972
Epoch 179
Loss = 3.7724e-01, PNorm = 2.1454, GNorm = 1.2315, lr_0 = 7.4492e-04
Validation prc-auc = 0.391537
Epoch 180
Validation prc-auc = 0.390336
Epoch 181
Validation prc-auc = 0.386202
Epoch 182
Validation prc-auc = 0.381578
Epoch 183
Validation prc-auc = 0.378385
Epoch 184
Loss = 4.2146e-01, PNorm = 2.1691, GNorm = 1.5345, lr_0 = 7.3855e-04
Validation prc-auc = 0.375687
Epoch 185
Validation prc-auc = 0.374918
Epoch 186
Validation prc-auc = 0.372643
Epoch 187
Validation prc-auc = 0.372215
Epoch 188
Validation prc-auc = 0.370308
Epoch 189
Loss = 3.9786e-01, PNorm = 2.1932, GNorm = 0.9314, lr_0 = 7.3224e-04
Validation prc-auc = 0.370030
Epoch 190
Validation prc-auc = 0.370758
Epoch 191
Validation prc-auc = 0.371633
Epoch 192
Validation prc-auc = 0.374597
Epoch 193
Validation prc-auc = 0.377769
Epoch 194
Loss = 4.6995e-01, PNorm = 2.2184, GNorm = 0.8256, lr_0 = 7.2598e-04
Validation prc-auc = 0.379776
Epoch 195
Validation prc-auc = 0.381425
Epoch 196
Validation prc-auc = 0.383238
Epoch 197
Validation prc-auc = 0.383565
Epoch 198
Validation prc-auc = 0.384669
Epoch 199
Loss = 3.7295e-01, PNorm = 2.2403, GNorm = 1.0997, lr_0 = 7.1977e-04
Validation prc-auc = 0.385830
Epoch 200
Validation prc-auc = 0.386272
Epoch 201
Validation prc-auc = 0.386098
Epoch 202
Validation prc-auc = 0.386013
Epoch 203
Validation prc-auc = 0.384150
Epoch 204
Loss = 3.8636e-01, PNorm = 2.2645, GNorm = 1.2115, lr_0 = 7.1362e-04
Validation prc-auc = 0.385271
Epoch 205
Validation prc-auc = 0.388914
Epoch 206
Validation prc-auc = 0.388907
Epoch 207
Validation prc-auc = 0.389457
Epoch 208
Validation prc-auc = 0.390030
Epoch 209
Loss = 4.2260e-01, PNorm = 2.2902, GNorm = 1.0430, lr_0 = 7.0752e-04
Validation prc-auc = 0.385386
Epoch 210
Validation prc-auc = 0.384260
Epoch 211
Validation prc-auc = 0.383527
Epoch 212
Validation prc-auc = 0.384575
Epoch 213
Validation prc-auc = 0.386700
Epoch 214
Loss = 4.1070e-01, PNorm = 2.3153, GNorm = 0.9814, lr_0 = 7.0147e-04
Validation prc-auc = 0.386048
Epoch 215
Validation prc-auc = 0.385674
Epoch 216
Validation prc-auc = 0.387801
Epoch 217
Validation prc-auc = 0.387944
Epoch 218
Validation prc-auc = 0.391848
Epoch 219
Loss = 4.0091e-01, PNorm = 2.3445, GNorm = 1.1614, lr_0 = 6.9548e-04
Validation prc-auc = 0.392017
Epoch 220
Validation prc-auc = 0.394440
Epoch 221
Validation prc-auc = 0.395933
Epoch 222
Validation prc-auc = 0.396248
Epoch 223
Validation prc-auc = 0.395292
Epoch 224
Loss = 3.9908e-01, PNorm = 2.3699, GNorm = 1.3786, lr_0 = 6.8953e-04
Validation prc-auc = 0.395336
Epoch 225
Validation prc-auc = 0.391400
Epoch 226
Validation prc-auc = 0.388055
Epoch 227
Validation prc-auc = 0.390004
Epoch 228
Validation prc-auc = 0.388990
Epoch 229
Loss = 3.8145e-01, PNorm = 2.3937, GNorm = 0.8930, lr_0 = 6.8364e-04
Validation prc-auc = 0.388503
Epoch 230
Validation prc-auc = 0.385919
Epoch 231
Validation prc-auc = 0.385068
Epoch 232
Validation prc-auc = 0.382087
Epoch 233
Validation prc-auc = 0.379757
Epoch 234
Loss = 4.0867e-01, PNorm = 2.4193, GNorm = 1.3099, lr_0 = 6.7779e-04
Validation prc-auc = 0.379629
Epoch 235
Validation prc-auc = 0.377502
Epoch 236
Validation prc-auc = 0.377292
Epoch 237
Validation prc-auc = 0.377194
Epoch 238
Validation prc-auc = 0.377566
Epoch 239
Loss = 3.7837e-01, PNorm = 2.4447, GNorm = 1.3568, lr_0 = 6.7200e-04
Validation prc-auc = 0.378929
Epoch 240
Validation prc-auc = 0.379111
Epoch 241
Validation prc-auc = 0.381020
Epoch 242
Validation prc-auc = 0.384075
Epoch 243
Validation prc-auc = 0.383595
Epoch 244
Loss = 4.0157e-01, PNorm = 2.4733, GNorm = 0.9832, lr_0 = 6.6625e-04
Validation prc-auc = 0.388571
Epoch 245
Validation prc-auc = 0.388951
Epoch 246
Validation prc-auc = 0.392070
Epoch 247
Validation prc-auc = 0.394654
Epoch 248
Validation prc-auc = 0.394890
Epoch 249
Loss = 4.0096e-01, PNorm = 2.4996, GNorm = 1.1625, lr_0 = 6.6056e-04
Validation prc-auc = 0.392287
Epoch 250
Validation prc-auc = 0.389792
Epoch 251
Validation prc-auc = 0.387925
Epoch 252
Validation prc-auc = 0.387291
Epoch 253
Validation prc-auc = 0.386402
Epoch 254
Loss = 3.9656e-01, PNorm = 2.5222, GNorm = 1.2490, lr_0 = 6.5491e-04
Validation prc-auc = 0.382195
Epoch 255
Validation prc-auc = 0.380032
Epoch 256
Validation prc-auc = 0.379295
Epoch 257
Validation prc-auc = 0.376629
Epoch 258
Validation prc-auc = 0.375142
Epoch 259
Loss = 3.4759e-01, PNorm = 2.5467, GNorm = 0.9083, lr_0 = 6.4931e-04
Validation prc-auc = 0.375243
Epoch 260
Validation prc-auc = 0.375305
Epoch 261
Validation prc-auc = 0.373006
Epoch 262
Validation prc-auc = 0.372772
Epoch 263
Validation prc-auc = 0.372816
Epoch 264
Loss = 3.3637e-01, PNorm = 2.5697, GNorm = 1.0048, lr_0 = 6.4376e-04
Validation prc-auc = 0.372612
Epoch 265
Validation prc-auc = 0.372705
Epoch 266
Validation prc-auc = 0.373286
Epoch 267
Validation prc-auc = 0.373875
Epoch 268
Validation prc-auc = 0.375950
Epoch 269
Loss = 3.6873e-01, PNorm = 2.5941, GNorm = 1.2906, lr_0 = 6.3826e-04
Validation prc-auc = 0.376620
Epoch 270
Validation prc-auc = 0.376644
Epoch 271
Validation prc-auc = 0.374549
Epoch 272
Validation prc-auc = 0.372559
Epoch 273
Validation prc-auc = 0.372231
Epoch 274
Loss = 3.1522e-01, PNorm = 2.6151, GNorm = 0.8343, lr_0 = 6.3280e-04
Validation prc-auc = 0.373251
Epoch 275
Validation prc-auc = 0.373861
Epoch 276
Validation prc-auc = 0.375803
Epoch 277
Validation prc-auc = 0.377837
Epoch 278
Validation prc-auc = 0.378093
Epoch 279
Loss = 3.6152e-01, PNorm = 2.6370, GNorm = 1.0649, lr_0 = 6.2739e-04
Validation prc-auc = 0.377674
Epoch 280
Validation prc-auc = 0.377749
Epoch 281
Validation prc-auc = 0.377340
Epoch 282
Validation prc-auc = 0.377739
Epoch 283
Validation prc-auc = 0.378126
Epoch 284
Loss = 3.3208e-01, PNorm = 2.6591, GNorm = 0.9409, lr_0 = 6.2203e-04
Validation prc-auc = 0.378576
Epoch 285
Validation prc-auc = 0.379190
Epoch 286
Validation prc-auc = 0.376448
Epoch 287
Validation prc-auc = 0.376728
Epoch 288
Validation prc-auc = 0.375097
Epoch 289
Loss = 3.5326e-01, PNorm = 2.6818, GNorm = 0.9431, lr_0 = 6.1671e-04
Validation prc-auc = 0.375698
Epoch 290
Validation prc-auc = 0.375026
Epoch 291
Validation prc-auc = 0.374807
Epoch 292
Validation prc-auc = 0.374490
Epoch 293
Validation prc-auc = 0.373772
Epoch 294
Loss = 3.6502e-01, PNorm = 2.7053, GNorm = 0.8513, lr_0 = 6.1144e-04
Validation prc-auc = 0.374576
Epoch 295
Validation prc-auc = 0.374120
Epoch 296
Validation prc-auc = 0.374063
Epoch 297
Validation prc-auc = 0.373178
Epoch 298
Validation prc-auc = 0.371748
Epoch 299
Loss = 3.9437e-01, PNorm = 2.7287, GNorm = 1.0107, lr_0 = 6.0621e-04
Validation prc-auc = 0.372120
Model 0 best validation prc-auc = 0.415764 on epoch 165
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.469428
Ensemble test prc-auc = 0.469428
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=1428, out_features=1, bias=True)
  )
)
Number of parameters = 1,429
Moving model to cuda
Epoch 0
Validation prc-auc = 0.105189
Epoch 1
Validation prc-auc = 0.113108
Epoch 2
Validation prc-auc = 0.121554
Epoch 3
Validation prc-auc = 0.134236
Epoch 4
Loss = 6.6351e-01, PNorm = 1.4077, GNorm = 2.3211, lr_0 = 6.5000e-04
Validation prc-auc = 0.146538
Epoch 5
Validation prc-auc = 0.171173
Epoch 6
Validation prc-auc = 0.245222
Epoch 7
Validation prc-auc = 0.268456
Epoch 8
Validation prc-auc = 0.240150
Epoch 9
Loss = 5.2789e-01, PNorm = 1.4172, GNorm = 1.3460, lr_0 = 9.9743e-04
Validation prc-auc = 0.248755
Epoch 10
Validation prc-auc = 0.259247
Epoch 11
Validation prc-auc = 0.264717
Epoch 12
Validation prc-auc = 0.314976
Epoch 13
Validation prc-auc = 0.314912
Epoch 14
Loss = 4.9699e-01, PNorm = 1.4241, GNorm = 1.5022, lr_0 = 9.8890e-04
Validation prc-auc = 0.312142
Epoch 15
Validation prc-auc = 0.310823
Epoch 16
Validation prc-auc = 0.308705
Epoch 17
Validation prc-auc = 0.306879
Epoch 18
Validation prc-auc = 0.296750
Epoch 19
Loss = 5.1821e-01, PNorm = 1.4302, GNorm = 1.1307, lr_0 = 9.8045e-04
Validation prc-auc = 0.295013
Epoch 20
Validation prc-auc = 0.295648
Epoch 21
Validation prc-auc = 0.295700
Epoch 22
Validation prc-auc = 0.297092
Epoch 23
Validation prc-auc = 0.303794
Epoch 24
Loss = 6.8673e-01, PNorm = 1.4333, GNorm = 3.6685, lr_0 = 9.7207e-04
Validation prc-auc = 0.317553
Epoch 25
Validation prc-auc = 0.319140
Epoch 26
Validation prc-auc = 0.324530
Epoch 27
Validation prc-auc = 0.325455
Epoch 28
Validation prc-auc = 0.325393
Epoch 29
Loss = 5.2187e-01, PNorm = 1.4361, GNorm = 1.4928, lr_0 = 9.6376e-04
Validation prc-auc = 0.324368
Epoch 30
Validation prc-auc = 0.323765
Epoch 31
Validation prc-auc = 0.320817
Epoch 32
Validation prc-auc = 0.311138
Epoch 33
Validation prc-auc = 0.306329
Epoch 34
Loss = 5.6614e-01, PNorm = 1.4438, GNorm = 1.4934, lr_0 = 9.5552e-04
Validation prc-auc = 0.305109
Epoch 35
Validation prc-auc = 0.331671
Epoch 36
Validation prc-auc = 0.330350
Epoch 37
Validation prc-auc = 0.331323
Epoch 38
Validation prc-auc = 0.326767
Epoch 39
Loss = 6.1326e-01, PNorm = 1.4533, GNorm = 3.5478, lr_0 = 9.4735e-04
Validation prc-auc = 0.318235
Epoch 40
Validation prc-auc = 0.325690
Epoch 41
Validation prc-auc = 0.368612
Epoch 42
Validation prc-auc = 0.367954
Epoch 43
Validation prc-auc = 0.367913
Epoch 44
Loss = 5.7819e-01, PNorm = 1.4683, GNorm = 2.3335, lr_0 = 9.3925e-04
Validation prc-auc = 0.371176
Epoch 45
Validation prc-auc = 0.372597
Epoch 46
Validation prc-auc = 0.373782
Epoch 47
Validation prc-auc = 0.375247
Epoch 48
Validation prc-auc = 0.375975
Epoch 49
Loss = 4.2886e-01, PNorm = 1.4867, GNorm = 1.3699, lr_0 = 9.3122e-04
Validation prc-auc = 0.377339
Epoch 50
Validation prc-auc = 0.376907
Epoch 51
Validation prc-auc = 0.380413
Epoch 52
Validation prc-auc = 0.383275
Epoch 53
Validation prc-auc = 0.383484
Epoch 54
Loss = 4.8859e-01, PNorm = 1.5069, GNorm = 1.5482, lr_0 = 9.2326e-04
Validation prc-auc = 0.383959
Epoch 55
Validation prc-auc = 0.384103
Epoch 56
Validation prc-auc = 0.384050
Epoch 57
Validation prc-auc = 0.384174
Epoch 58
Validation prc-auc = 0.383694
Epoch 59
Loss = 4.5006e-01, PNorm = 1.5286, GNorm = 1.1977, lr_0 = 9.1537e-04
Validation prc-auc = 0.383030
Epoch 60
Validation prc-auc = 0.382492
Epoch 61
Validation prc-auc = 0.382175
Epoch 62
Validation prc-auc = 0.383078
Epoch 63
Validation prc-auc = 0.382866
Epoch 64
Loss = 4.9738e-01, PNorm = 1.5515, GNorm = 1.2850, lr_0 = 9.0754e-04
Validation prc-auc = 0.368662
Epoch 65
Validation prc-auc = 0.368971
Epoch 66
Validation prc-auc = 0.370098
Epoch 67
Validation prc-auc = 0.371299
Epoch 68
Validation prc-auc = 0.370388
Epoch 69
Loss = 4.5986e-01, PNorm = 1.5774, GNorm = 1.1990, lr_0 = 8.9978e-04
Validation prc-auc = 0.370158
Epoch 70
Validation prc-auc = 0.370793
Epoch 71
Validation prc-auc = 0.351535
Epoch 72
Validation prc-auc = 0.370820
Epoch 73
Validation prc-auc = 0.366445
Epoch 74
Loss = 4.4873e-01, PNorm = 1.5981, GNorm = 1.0855, lr_0 = 8.9209e-04
Validation prc-auc = 0.366083
Epoch 75
Validation prc-auc = 0.381437
Epoch 76
Validation prc-auc = 0.379478
Epoch 77
Validation prc-auc = 0.375486
Epoch 78
Validation prc-auc = 0.377896
Epoch 79
Loss = 4.0038e-01, PNorm = 1.6180, GNorm = 1.1849, lr_0 = 8.8447e-04
Validation prc-auc = 0.377253
Epoch 80
Validation prc-auc = 0.377839
Epoch 81
Validation prc-auc = 0.377879
Epoch 82
Validation prc-auc = 0.380107
Epoch 83
Validation prc-auc = 0.383499
Epoch 84
Loss = 4.4115e-01, PNorm = 1.6405, GNorm = 1.2697, lr_0 = 8.7691e-04
Validation prc-auc = 0.384473
Epoch 85
Validation prc-auc = 0.385227
Epoch 86
Validation prc-auc = 0.380410
Epoch 87
Validation prc-auc = 0.380232
Epoch 88
Validation prc-auc = 0.383745
Epoch 89
Loss = 5.0511e-01, PNorm = 1.6622, GNorm = 1.6437, lr_0 = 8.6941e-04
Validation prc-auc = 0.381604
Epoch 90
Validation prc-auc = 0.378352
Epoch 91
Validation prc-auc = 0.377508
Epoch 92
Validation prc-auc = 0.379149
Epoch 93
Validation prc-auc = 0.380622
Epoch 94
Loss = 5.3433e-01, PNorm = 1.6860, GNorm = 1.3219, lr_0 = 8.6198e-04
Validation prc-auc = 0.381631
Epoch 95
Validation prc-auc = 0.380193
Epoch 96
Validation prc-auc = 0.379566
Epoch 97
Validation prc-auc = 0.379132
Epoch 98
Validation prc-auc = 0.379105
Epoch 99
Loss = 4.3622e-01, PNorm = 1.7073, GNorm = 1.8504, lr_0 = 8.5461e-04
Validation prc-auc = 0.382282
Epoch 100
Validation prc-auc = 0.386324
Epoch 101
Validation prc-auc = 0.386170
Epoch 102
Validation prc-auc = 0.382907
Epoch 103
Validation prc-auc = 0.383104
Epoch 104
Loss = 4.7194e-01, PNorm = 1.7338, GNorm = 1.3814, lr_0 = 8.4730e-04
Validation prc-auc = 0.379830
Epoch 105
Validation prc-auc = 0.376197
Epoch 106
Validation prc-auc = 0.374549
Epoch 107
Validation prc-auc = 0.372204
Epoch 108
Validation prc-auc = 0.368558
Epoch 109
Loss = 4.3589e-01, PNorm = 1.7583, GNorm = 1.5419, lr_0 = 8.4006e-04
Validation prc-auc = 0.370256
Epoch 110
Validation prc-auc = 0.369786
Epoch 111
Validation prc-auc = 0.368054
Epoch 112
Validation prc-auc = 0.368554
Epoch 113
Validation prc-auc = 0.367831
Epoch 114
Loss = 4.1874e-01, PNorm = 1.7852, GNorm = 1.0705, lr_0 = 8.3288e-04
Validation prc-auc = 0.365292
Epoch 115
Validation prc-auc = 0.364282
Epoch 116
Validation prc-auc = 0.366174
Epoch 117
Validation prc-auc = 0.368934
Epoch 118
Validation prc-auc = 0.368985
Epoch 119
Loss = 3.6951e-01, PNorm = 1.8149, GNorm = 0.8629, lr_0 = 8.2576e-04
Validation prc-auc = 0.371264
Epoch 120
Validation prc-auc = 0.374713
Epoch 121
Validation prc-auc = 0.374673
Epoch 122
Validation prc-auc = 0.372403
Epoch 123
Validation prc-auc = 0.370008
Epoch 124
Loss = 3.6689e-01, PNorm = 1.8413, GNorm = 0.7836, lr_0 = 8.1870e-04
Validation prc-auc = 0.369558
Epoch 125
Validation prc-auc = 0.367868
Epoch 126
Validation prc-auc = 0.365609
Epoch 127
Validation prc-auc = 0.364051
Epoch 128
Validation prc-auc = 0.364632
Epoch 129
Loss = 4.4486e-01, PNorm = 1.8682, GNorm = 1.7965, lr_0 = 8.1170e-04
Validation prc-auc = 0.365280
Epoch 130
Validation prc-auc = 0.365803
Epoch 131
Validation prc-auc = 0.365592
Epoch 132
Validation prc-auc = 0.366465
Epoch 133
Validation prc-auc = 0.366582
Epoch 134
Loss = 4.3078e-01, PNorm = 1.8927, GNorm = 1.2477, lr_0 = 8.0476e-04
Validation prc-auc = 0.367588
Epoch 135
Validation prc-auc = 0.369943
Epoch 136
Validation prc-auc = 0.372729
Epoch 137
Validation prc-auc = 0.377991
Epoch 138
Validation prc-auc = 0.377832
Epoch 139
Loss = 3.8038e-01, PNorm = 1.9209, GNorm = 2.2789, lr_0 = 7.9788e-04
Validation prc-auc = 0.376189
Epoch 140
Validation prc-auc = 0.375825
Epoch 141
Validation prc-auc = 0.376538
Epoch 142
Validation prc-auc = 0.377969
Epoch 143
Validation prc-auc = 0.380059
Epoch 144
Loss = 4.1996e-01, PNorm = 1.9498, GNorm = 0.8906, lr_0 = 7.9106e-04
Validation prc-auc = 0.381482
Epoch 145
Validation prc-auc = 0.382268
Epoch 146
Validation prc-auc = 0.383412
Epoch 147
Validation prc-auc = 0.384058
Epoch 148
Validation prc-auc = 0.384014
Epoch 149
Loss = 4.7709e-01, PNorm = 1.9797, GNorm = 1.2187, lr_0 = 7.8430e-04
Validation prc-auc = 0.385661
Epoch 150
Validation prc-auc = 0.386125
Epoch 151
Validation prc-auc = 0.384078
Epoch 152
Validation prc-auc = 0.382259
Epoch 153
Validation prc-auc = 0.380276
Epoch 154
Loss = 4.1515e-01, PNorm = 2.0061, GNorm = 1.2121, lr_0 = 7.7759e-04
Validation prc-auc = 0.381528
Epoch 155
Validation prc-auc = 0.382456
Epoch 156
Validation prc-auc = 0.382020
Epoch 157
Validation prc-auc = 0.382983
Epoch 158
Validation prc-auc = 0.382554
Epoch 159
Loss = 3.4202e-01, PNorm = 2.0327, GNorm = 1.0247, lr_0 = 7.7095e-04
Validation prc-auc = 0.381920
Epoch 160
Validation prc-auc = 0.379568
Epoch 161
Validation prc-auc = 0.376492
Epoch 162
Validation prc-auc = 0.376289
Epoch 163
Validation prc-auc = 0.376145
Epoch 164
Loss = 4.4600e-01, PNorm = 2.0632, GNorm = 1.3360, lr_0 = 7.6436e-04
Validation prc-auc = 0.375915
Epoch 165
Validation prc-auc = 0.375643
Epoch 166
Validation prc-auc = 0.372615
Epoch 167
Validation prc-auc = 0.373011
Epoch 168
Validation prc-auc = 0.371500
Epoch 169
Loss = 4.4837e-01, PNorm = 2.0882, GNorm = 1.1489, lr_0 = 7.5782e-04
Validation prc-auc = 0.370400
Epoch 170
Validation prc-auc = 0.370709
Epoch 171
Validation prc-auc = 0.371873
Epoch 172
Validation prc-auc = 0.372774
Epoch 173
Validation prc-auc = 0.374967
Epoch 174
Loss = 3.8516e-01, PNorm = 2.1145, GNorm = 1.0977, lr_0 = 7.5134e-04
Validation prc-auc = 0.375029
Epoch 175
Validation prc-auc = 0.373359
Epoch 176
Validation prc-auc = 0.373056
Epoch 177
Validation prc-auc = 0.371155
Epoch 178
Validation prc-auc = 0.370376
Epoch 179
Loss = 3.3280e-01, PNorm = 2.1422, GNorm = 1.0422, lr_0 = 7.4492e-04
Validation prc-auc = 0.369153
Epoch 180
Validation prc-auc = 0.368032
Epoch 181
Validation prc-auc = 0.366997
Epoch 182
Validation prc-auc = 0.365752
Epoch 183
Validation prc-auc = 0.365695
Epoch 184
Loss = 4.7086e-01, PNorm = 2.1689, GNorm = 0.9421, lr_0 = 7.3855e-04
Validation prc-auc = 0.364651
Epoch 185
Validation prc-auc = 0.364641
Epoch 186
Validation prc-auc = 0.364938
Epoch 187
Validation prc-auc = 0.365439
Epoch 188
Validation prc-auc = 0.364504
Epoch 189
Loss = 3.8398e-01, PNorm = 2.1966, GNorm = 0.9654, lr_0 = 7.3224e-04
Validation prc-auc = 0.364758
Epoch 190
Validation prc-auc = 0.365185
Epoch 191
Validation prc-auc = 0.364776
Epoch 192
Validation prc-auc = 0.364558
Epoch 193
Validation prc-auc = 0.365486
Epoch 194
Loss = 4.1670e-01, PNorm = 2.2218, GNorm = 1.3293, lr_0 = 7.2598e-04
Validation prc-auc = 0.364750
Epoch 195
Validation prc-auc = 0.367130
Epoch 196
Validation prc-auc = 0.367940
Epoch 197
Validation prc-auc = 0.369106
Epoch 198
Validation prc-auc = 0.370216
Epoch 199
Loss = 4.0742e-01, PNorm = 2.2475, GNorm = 1.0250, lr_0 = 7.1977e-04
Validation prc-auc = 0.372305
Epoch 200
Validation prc-auc = 0.373725
Epoch 201
Validation prc-auc = 0.374420
Epoch 202
Validation prc-auc = 0.373466
Epoch 203
Validation prc-auc = 0.372939
Epoch 204
Loss = 3.7468e-01, PNorm = 2.2740, GNorm = 1.4034, lr_0 = 7.1362e-04
Validation prc-auc = 0.373317
Epoch 205
Validation prc-auc = 0.372092
Epoch 206
Validation prc-auc = 0.371410
Epoch 207
Validation prc-auc = 0.370831
Epoch 208
Validation prc-auc = 0.372377
Epoch 209
Loss = 3.5070e-01, PNorm = 2.3007, GNorm = 1.1055, lr_0 = 7.0752e-04
Validation prc-auc = 0.374337
Epoch 210
Validation prc-auc = 0.376407
Epoch 211
Validation prc-auc = 0.377941
Epoch 212
Validation prc-auc = 0.380898
Epoch 213
Validation prc-auc = 0.382055
Epoch 214
Loss = 3.9948e-01, PNorm = 2.3238, GNorm = 1.3911, lr_0 = 7.0147e-04
Validation prc-auc = 0.382268
Epoch 215
Validation prc-auc = 0.382858
Epoch 216
Validation prc-auc = 0.384265
Epoch 217
Validation prc-auc = 0.384419
Epoch 218
Validation prc-auc = 0.385482
Epoch 219
Loss = 4.2435e-01, PNorm = 2.3489, GNorm = 1.0558, lr_0 = 6.9548e-04
Validation prc-auc = 0.386150
Epoch 220
Validation prc-auc = 0.385949
Epoch 221
Validation prc-auc = 0.385873
Epoch 222
Validation prc-auc = 0.386015
Epoch 223
Validation prc-auc = 0.386294
Epoch 224
Loss = 4.6672e-01, PNorm = 2.3738, GNorm = 1.4795, lr_0 = 6.8953e-04
Validation prc-auc = 0.384155
Epoch 225
Validation prc-auc = 0.383021
Epoch 226
Validation prc-auc = 0.382382
Epoch 227
Validation prc-auc = 0.382480
Epoch 228
Validation prc-auc = 0.382550
Epoch 229
Loss = 3.6821e-01, PNorm = 2.3969, GNorm = 0.9363, lr_0 = 6.8364e-04
Validation prc-auc = 0.383742
Epoch 230
Validation prc-auc = 0.383936
Epoch 231
Validation prc-auc = 0.382576
Epoch 232
Validation prc-auc = 0.381324
Epoch 233
Validation prc-auc = 0.380866
Epoch 234
Loss = 4.2610e-01, PNorm = 2.4198, GNorm = 0.9586, lr_0 = 6.7779e-04
Validation prc-auc = 0.377078
Epoch 235
Validation prc-auc = 0.375579
Epoch 236
Validation prc-auc = 0.370574
Epoch 237
Validation prc-auc = 0.368907
Epoch 238
Validation prc-auc = 0.367527
Epoch 239
Loss = 4.3229e-01, PNorm = 2.4439, GNorm = 1.2212, lr_0 = 6.7200e-04
Validation prc-auc = 0.366840
Epoch 240
Validation prc-auc = 0.364094
Epoch 241
Validation prc-auc = 0.363942
Epoch 242
Validation prc-auc = 0.363731
Epoch 243
Validation prc-auc = 0.363775
Epoch 244
Loss = 3.5601e-01, PNorm = 2.4705, GNorm = 0.9644, lr_0 = 6.6625e-04
Validation prc-auc = 0.363947
Epoch 245
Validation prc-auc = 0.364898
Epoch 246
Validation prc-auc = 0.367218
Epoch 247
Validation prc-auc = 0.367952
Epoch 248
Validation prc-auc = 0.368289
Epoch 249
Loss = 3.3697e-01, PNorm = 2.4967, GNorm = 1.0604, lr_0 = 6.6056e-04
Validation prc-auc = 0.370155
Epoch 250
Validation prc-auc = 0.373722
Epoch 251
Validation prc-auc = 0.376655
Epoch 252
Validation prc-auc = 0.377612
Epoch 253
Validation prc-auc = 0.380671
Epoch 254
Loss = 3.7189e-01, PNorm = 2.5228, GNorm = 1.0503, lr_0 = 6.5491e-04
Validation prc-auc = 0.383204
Epoch 255
Validation prc-auc = 0.384069
Epoch 256
Validation prc-auc = 0.384857
Epoch 257
Validation prc-auc = 0.384709
Epoch 258
Validation prc-auc = 0.384920
Epoch 259
Loss = 3.8917e-01, PNorm = 2.5465, GNorm = 1.1895, lr_0 = 6.4931e-04
Validation prc-auc = 0.382841
Epoch 260
Validation prc-auc = 0.382687
Epoch 261
Validation prc-auc = 0.382800
Epoch 262
Validation prc-auc = 0.384596
Epoch 263
Validation prc-auc = 0.384863
Epoch 264
Loss = 4.1360e-01, PNorm = 2.5698, GNorm = 1.2424, lr_0 = 6.4376e-04
Validation prc-auc = 0.386082
Epoch 265
Validation prc-auc = 0.385619
Epoch 266
Validation prc-auc = 0.385871
Epoch 267
Validation prc-auc = 0.385983
Epoch 268
Validation prc-auc = 0.385529
Epoch 269
Loss = 4.6493e-01, PNorm = 2.5965, GNorm = 1.4699, lr_0 = 6.3826e-04
Validation prc-auc = 0.389774
Epoch 270
Validation prc-auc = 0.390116
Epoch 271
Validation prc-auc = 0.392415
Epoch 272
Validation prc-auc = 0.392174
Epoch 273
Validation prc-auc = 0.392039
Epoch 274
Loss = 2.9544e-01, PNorm = 2.6210, GNorm = 0.9621, lr_0 = 6.3280e-04
Validation prc-auc = 0.391933
Epoch 275
Validation prc-auc = 0.392005
Epoch 276
Validation prc-auc = 0.391927
Epoch 277
Validation prc-auc = 0.393282
Epoch 278
Validation prc-auc = 0.393329
Epoch 279
Loss = 4.2088e-01, PNorm = 2.6411, GNorm = 1.3135, lr_0 = 6.2739e-04
Validation prc-auc = 0.391415
Epoch 280
Validation prc-auc = 0.388075
Epoch 281
Validation prc-auc = 0.386853
Epoch 282
Validation prc-auc = 0.384370
Epoch 283
Validation prc-auc = 0.382604
Epoch 284
Loss = 4.8785e-01, PNorm = 2.6603, GNorm = 1.5440, lr_0 = 6.2203e-04
Validation prc-auc = 0.379213
Epoch 285
Validation prc-auc = 0.375896
Epoch 286
Validation prc-auc = 0.374763
Epoch 287
Validation prc-auc = 0.371801
Epoch 288
Validation prc-auc = 0.367161
Epoch 289
Loss = 3.7445e-01, PNorm = 2.6814, GNorm = 1.0448, lr_0 = 6.1671e-04
Validation prc-auc = 0.366130
Epoch 290
Validation prc-auc = 0.366147
Epoch 291
Validation prc-auc = 0.366273
Epoch 292
Validation prc-auc = 0.366801
Epoch 293
Validation prc-auc = 0.365575
Epoch 294
Loss = 4.2397e-01, PNorm = 2.7039, GNorm = 1.0904, lr_0 = 6.1144e-04
Validation prc-auc = 0.363371
Epoch 295
Validation prc-auc = 0.362124
Epoch 296
Validation prc-auc = 0.361902
Epoch 297
Validation prc-auc = 0.361496
Epoch 298
Validation prc-auc = 0.362080
Epoch 299
Loss = 3.3015e-01, PNorm = 2.7270, GNorm = 0.9616, lr_0 = 6.0621e-04
Validation prc-auc = 0.362538
Model 0 best validation prc-auc = 0.393329 on epoch 278
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.359178
Ensemble test prc-auc = 0.359178
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=1428, out_features=1, bias=True)
  )
)
Number of parameters = 1,429
Moving model to cuda
Epoch 0
Validation prc-auc = 0.106145
Epoch 1
Validation prc-auc = 0.117496
Epoch 2
Validation prc-auc = 0.127274
Epoch 3
Validation prc-auc = 0.140854
Epoch 4
Loss = 6.2293e-01, PNorm = 1.4083, GNorm = 1.7521, lr_0 = 6.5000e-04
Validation prc-auc = 0.169306
Epoch 5
Validation prc-auc = 0.241477
Epoch 6
Validation prc-auc = 0.222231
Epoch 7
Validation prc-auc = 0.233474
Epoch 8
Validation prc-auc = 0.270300
Epoch 9
Loss = 5.8329e-01, PNorm = 1.4172, GNorm = 1.2497, lr_0 = 9.9743e-04
Validation prc-auc = 0.293926
Epoch 10
Validation prc-auc = 0.313146
Epoch 11
Validation prc-auc = 0.319434
Epoch 12
Validation prc-auc = 0.328602
Epoch 13
Validation prc-auc = 0.325551
Epoch 14
Loss = 6.2631e-01, PNorm = 1.4266, GNorm = 2.9268, lr_0 = 9.8890e-04
Validation prc-auc = 0.319570
Epoch 15
Validation prc-auc = 0.316420
Epoch 16
Validation prc-auc = 0.314216
Epoch 17
Validation prc-auc = 0.293621
Epoch 18
Validation prc-auc = 0.328152
Epoch 19
Loss = 5.5417e-01, PNorm = 1.4326, GNorm = 1.3986, lr_0 = 9.8045e-04
Validation prc-auc = 0.318094
Epoch 20
Validation prc-auc = 0.313540
Epoch 21
Validation prc-auc = 0.295279
Epoch 22
Validation prc-auc = 0.292769
Epoch 23
Validation prc-auc = 0.293225
Epoch 24
Loss = 4.9689e-01, PNorm = 1.4362, GNorm = 1.3982, lr_0 = 9.7207e-04
Validation prc-auc = 0.293499
Epoch 25
Validation prc-auc = 0.294686
Epoch 26
Validation prc-auc = 0.296833
Epoch 27
Validation prc-auc = 0.296669
Epoch 28
Validation prc-auc = 0.298171
Epoch 29
Loss = 5.4853e-01, PNorm = 1.4451, GNorm = 1.3890, lr_0 = 9.6376e-04
Validation prc-auc = 0.315760
Epoch 30
Validation prc-auc = 0.318154
Epoch 31
Validation prc-auc = 0.318377
Epoch 32
Validation prc-auc = 0.346304
Epoch 33
Validation prc-auc = 0.346124
Epoch 34
Loss = 5.6480e-01, PNorm = 1.4526, GNorm = 4.0727, lr_0 = 9.5552e-04
Validation prc-auc = 0.343248
Epoch 35
Validation prc-auc = 0.341499
Epoch 36
Validation prc-auc = 0.340186
Epoch 37
Validation prc-auc = 0.345636
Epoch 38
Validation prc-auc = 0.354684
Epoch 39
Loss = 4.7025e-01, PNorm = 1.4618, GNorm = 1.1635, lr_0 = 9.4735e-04
Validation prc-auc = 0.355122
Epoch 40
Validation prc-auc = 0.358122
Epoch 41
Validation prc-auc = 0.359697
Epoch 42
Validation prc-auc = 0.359882
Epoch 43
Validation prc-auc = 0.356543
Epoch 44
Loss = 4.5779e-01, PNorm = 1.4751, GNorm = 1.6477, lr_0 = 9.3925e-04
Validation prc-auc = 0.356112
Epoch 45
Validation prc-auc = 0.371540
Epoch 46
Validation prc-auc = 0.391416
Epoch 47
Validation prc-auc = 0.392476
Epoch 48
Validation prc-auc = 0.397173
Epoch 49
Loss = 4.6058e-01, PNorm = 1.4894, GNorm = 1.1483, lr_0 = 9.3122e-04
Validation prc-auc = 0.398483
Epoch 50
Validation prc-auc = 0.401442
Epoch 51
Validation prc-auc = 0.400163
Epoch 52
Validation prc-auc = 0.394549
Epoch 53
Validation prc-auc = 0.389845
Epoch 54
Loss = 4.2774e-01, PNorm = 1.5062, GNorm = 1.0719, lr_0 = 9.2326e-04
Validation prc-auc = 0.389623
Epoch 55
Validation prc-auc = 0.390827
Epoch 56
Validation prc-auc = 0.386282
Epoch 57
Validation prc-auc = 0.381169
Epoch 58
Validation prc-auc = 0.379180
Epoch 59
Loss = 4.8115e-01, PNorm = 1.5225, GNorm = 1.0677, lr_0 = 9.1537e-04
Validation prc-auc = 0.376467
Epoch 60
Validation prc-auc = 0.375656
Epoch 61
Validation prc-auc = 0.375609
Epoch 62
Validation prc-auc = 0.376637
Epoch 63
Validation prc-auc = 0.377569
Epoch 64
Loss = 4.6008e-01, PNorm = 1.5442, GNorm = 1.1644, lr_0 = 9.0754e-04
Validation prc-auc = 0.378540
Epoch 65
Validation prc-auc = 0.378947
Epoch 66
Validation prc-auc = 0.382754
Epoch 67
Validation prc-auc = 0.382376
Epoch 68
Validation prc-auc = 0.380435
Epoch 69
Loss = 3.9314e-01, PNorm = 1.5681, GNorm = 2.9150, lr_0 = 8.9978e-04
Validation prc-auc = 0.380092
Epoch 70
Validation prc-auc = 0.381039
Epoch 71
Validation prc-auc = 0.382093
Epoch 72
Validation prc-auc = 0.382026
Epoch 73
Validation prc-auc = 0.383548
Epoch 74
Loss = 4.0778e-01, PNorm = 1.5918, GNorm = 0.9297, lr_0 = 8.9209e-04
Validation prc-auc = 0.384850
Epoch 75
Validation prc-auc = 0.387943
Epoch 76
Validation prc-auc = 0.389824
Epoch 77
Validation prc-auc = 0.391740
Epoch 78
Validation prc-auc = 0.396722
Epoch 79
Loss = 4.1229e-01, PNorm = 1.6157, GNorm = 1.0918, lr_0 = 8.8447e-04
Validation prc-auc = 0.403074
Epoch 80
Validation prc-auc = 0.406448
Epoch 81
Validation prc-auc = 0.405844
Epoch 82
Validation prc-auc = 0.402911
Epoch 83
Validation prc-auc = 0.400670
Epoch 84
Loss = 4.4925e-01, PNorm = 1.6381, GNorm = 1.8510, lr_0 = 8.7691e-04
Validation prc-auc = 0.396964
Epoch 85
Validation prc-auc = 0.392768
Epoch 86
Validation prc-auc = 0.391782
Epoch 87
Validation prc-auc = 0.391230
Epoch 88
Validation prc-auc = 0.374387
Epoch 89
Loss = 4.4100e-01, PNorm = 1.6578, GNorm = 1.0411, lr_0 = 8.6941e-04
Validation prc-auc = 0.374257
Epoch 90
Validation prc-auc = 0.373622
Epoch 91
Validation prc-auc = 0.374585
Epoch 92
Validation prc-auc = 0.375999
Epoch 93
Validation prc-auc = 0.377439
Epoch 94
Loss = 4.8688e-01, PNorm = 1.6795, GNorm = 1.6688, lr_0 = 8.6198e-04
Validation prc-auc = 0.393839
Epoch 95
Validation prc-auc = 0.395380
Epoch 96
Validation prc-auc = 0.398905
Epoch 97
Validation prc-auc = 0.399574
Epoch 98
Validation prc-auc = 0.397340
Epoch 99
Loss = 4.8821e-01, PNorm = 1.7038, GNorm = 1.5244, lr_0 = 8.5461e-04
Validation prc-auc = 0.397132
Epoch 100
Validation prc-auc = 0.390833
Epoch 101
Validation prc-auc = 0.384454
Epoch 102
Validation prc-auc = 0.380123
Epoch 103
Validation prc-auc = 0.376700
Epoch 104
Loss = 4.3380e-01, PNorm = 1.7255, GNorm = 1.0859, lr_0 = 8.4730e-04
Validation prc-auc = 0.374838
Epoch 105
Validation prc-auc = 0.374198
Epoch 106
Validation prc-auc = 0.371793
Epoch 107
Validation prc-auc = 0.368506
Epoch 108
Validation prc-auc = 0.367581
Epoch 109
Loss = 4.8533e-01, PNorm = 1.7521, GNorm = 1.5395, lr_0 = 8.4006e-04
Validation prc-auc = 0.368966
Epoch 110
Validation prc-auc = 0.371088
Epoch 111
Validation prc-auc = 0.370760
Epoch 112
Validation prc-auc = 0.371692
Epoch 113
Validation prc-auc = 0.372453
Epoch 114
Loss = 4.3470e-01, PNorm = 1.7812, GNorm = 0.7920, lr_0 = 8.3288e-04
Validation prc-auc = 0.374477
Epoch 115
Validation prc-auc = 0.374427
Epoch 116
Validation prc-auc = 0.377793
Epoch 117
Validation prc-auc = 0.377555
Epoch 118
Validation prc-auc = 0.377468
Epoch 119
Loss = 4.4076e-01, PNorm = 1.8095, GNorm = 1.4402, lr_0 = 8.2576e-04
Validation prc-auc = 0.376127
Epoch 120
Validation prc-auc = 0.375979
Epoch 121
Validation prc-auc = 0.375746
Epoch 122
Validation prc-auc = 0.375849
Epoch 123
Validation prc-auc = 0.374670
Epoch 124
Loss = 3.5750e-01, PNorm = 1.8368, GNorm = 0.9037, lr_0 = 8.1870e-04
Validation prc-auc = 0.374582
Epoch 125
Validation prc-auc = 0.373217
Epoch 126
Validation prc-auc = 0.372779
Epoch 127
Validation prc-auc = 0.369682
Epoch 128
Validation prc-auc = 0.367634
Epoch 129
Loss = 4.3331e-01, PNorm = 1.8652, GNorm = 1.3445, lr_0 = 8.1170e-04
Validation prc-auc = 0.366956
Epoch 130
Validation prc-auc = 0.365580
Epoch 131
Validation prc-auc = 0.364734
Epoch 132
Validation prc-auc = 0.363740
Epoch 133
Validation prc-auc = 0.362939
Epoch 134
Loss = 3.9003e-01, PNorm = 1.8882, GNorm = 1.0327, lr_0 = 8.0476e-04
Validation prc-auc = 0.362406
Epoch 135
Validation prc-auc = 0.362862
Epoch 136
Validation prc-auc = 0.365163
Epoch 137
Validation prc-auc = 0.370842
Epoch 138
Validation prc-auc = 0.373704
Epoch 139
Loss = 5.6247e-01, PNorm = 1.9157, GNorm = 1.2518, lr_0 = 7.9788e-04
Validation prc-auc = 0.373965
Epoch 140
Validation prc-auc = 0.375107
Epoch 141
Validation prc-auc = 0.376825
Epoch 142
Validation prc-auc = 0.377159
Epoch 143
Validation prc-auc = 0.376062
Epoch 144
Loss = 3.7898e-01, PNorm = 1.9414, GNorm = 1.4575, lr_0 = 7.9106e-04
Validation prc-auc = 0.375977
Epoch 145
Validation prc-auc = 0.377443
Epoch 146
Validation prc-auc = 0.378903
Epoch 147
Validation prc-auc = 0.379449
Epoch 148
Validation prc-auc = 0.379442
Epoch 149
Loss = 3.8079e-01, PNorm = 1.9667, GNorm = 1.0658, lr_0 = 7.8430e-04
Validation prc-auc = 0.379204
Epoch 150
Validation prc-auc = 0.378050
Epoch 151
Validation prc-auc = 0.377783
Epoch 152
Validation prc-auc = 0.377946
Epoch 153
Validation prc-auc = 0.377353
Epoch 154
Loss = 4.1514e-01, PNorm = 1.9940, GNorm = 1.1418, lr_0 = 7.7759e-04
Validation prc-auc = 0.376008
Epoch 155
Validation prc-auc = 0.375850
Epoch 156
Validation prc-auc = 0.375834
Epoch 157
Validation prc-auc = 0.375834
Epoch 158
Validation prc-auc = 0.375347
Epoch 159
Loss = 3.8027e-01, PNorm = 2.0207, GNorm = 1.1690, lr_0 = 7.7095e-04
Validation prc-auc = 0.375347
Epoch 160
Validation prc-auc = 0.375215
Epoch 161
Validation prc-auc = 0.373698
Epoch 162
Validation prc-auc = 0.371256
Epoch 163
Validation prc-auc = 0.368738
Epoch 164
Loss = 3.6776e-01, PNorm = 2.0461, GNorm = 1.0900, lr_0 = 7.6436e-04
Validation prc-auc = 0.367753
Epoch 165
Validation prc-auc = 0.365588
Epoch 166
Validation prc-auc = 0.364248
Epoch 167
Validation prc-auc = 0.363238
Epoch 168
Validation prc-auc = 0.363513
Epoch 169
Loss = 4.3650e-01, PNorm = 2.0736, GNorm = 1.3080, lr_0 = 7.5782e-04
Validation prc-auc = 0.363041
Epoch 170
Validation prc-auc = 0.363333
Epoch 171
Validation prc-auc = 0.365300
Epoch 172
Validation prc-auc = 0.365622
Epoch 173
Validation prc-auc = 0.367840
Epoch 174
Loss = 3.8777e-01, PNorm = 2.1010, GNorm = 1.5877, lr_0 = 7.5134e-04
Validation prc-auc = 0.369374
Epoch 175
Validation prc-auc = 0.370322
Epoch 176
Validation prc-auc = 0.374456
Epoch 177
Validation prc-auc = 0.376535
Epoch 178
Validation prc-auc = 0.376463
Epoch 179
Loss = 3.9484e-01, PNorm = 2.1284, GNorm = 1.1890, lr_0 = 7.4492e-04
Validation prc-auc = 0.376849
Epoch 180
Validation prc-auc = 0.377254
Epoch 181
Validation prc-auc = 0.377783
Epoch 182
Validation prc-auc = 0.378732
Epoch 183
Validation prc-auc = 0.378966
Epoch 184
Loss = 3.3937e-01, PNorm = 2.1556, GNorm = 1.1103, lr_0 = 7.3855e-04
Validation prc-auc = 0.380233
Epoch 185
Validation prc-auc = 0.380484
Epoch 186
Validation prc-auc = 0.381095
Epoch 187
Validation prc-auc = 0.381094
Epoch 188
Validation prc-auc = 0.380974
Epoch 189
Loss = 3.4210e-01, PNorm = 2.1847, GNorm = 1.2648, lr_0 = 7.3224e-04
Validation prc-auc = 0.380970
Epoch 190
Validation prc-auc = 0.380884
Epoch 191
Validation prc-auc = 0.381640
Epoch 192
Validation prc-auc = 0.384257
Epoch 193
Validation prc-auc = 0.384236
Epoch 194
Loss = 3.8655e-01, PNorm = 2.2138, GNorm = 1.1333, lr_0 = 7.2598e-04
Validation prc-auc = 0.385435
Epoch 195
Validation prc-auc = 0.385874
Epoch 196
Validation prc-auc = 0.384728
Epoch 197
Validation prc-auc = 0.380954
Epoch 198
Validation prc-auc = 0.381083
Epoch 199
Loss = 3.3866e-01, PNorm = 2.2383, GNorm = 0.7891, lr_0 = 7.1977e-04
Validation prc-auc = 0.381083
Epoch 200
Validation prc-auc = 0.379178
Epoch 201
Validation prc-auc = 0.379247
Epoch 202
Validation prc-auc = 0.379839
Epoch 203
Validation prc-auc = 0.380049
Epoch 204
Loss = 3.6312e-01, PNorm = 2.2639, GNorm = 0.8422, lr_0 = 7.1362e-04
Validation prc-auc = 0.379934
Epoch 205
Validation prc-auc = 0.379823
Epoch 206
Validation prc-auc = 0.379921
Epoch 207
Validation prc-auc = 0.381039
Epoch 208
Validation prc-auc = 0.382115
Epoch 209
Loss = 3.1803e-01, PNorm = 2.2905, GNorm = 0.9254, lr_0 = 7.0752e-04
Validation prc-auc = 0.384894
Epoch 210
Validation prc-auc = 0.385668
Epoch 211
Validation prc-auc = 0.385586
Epoch 212
Validation prc-auc = 0.384787
Epoch 213
Validation prc-auc = 0.384697
Epoch 214
Loss = 4.0173e-01, PNorm = 2.3183, GNorm = 1.5260, lr_0 = 7.0147e-04
Validation prc-auc = 0.382067
Epoch 215
Validation prc-auc = 0.384160
Epoch 216
Validation prc-auc = 0.383445
Epoch 217
Validation prc-auc = 0.381572
Epoch 218
Validation prc-auc = 0.378270
Epoch 219
Loss = 3.9028e-01, PNorm = 2.3429, GNorm = 1.1334, lr_0 = 6.9548e-04
Validation prc-auc = 0.378287
Epoch 220
Validation prc-auc = 0.374335
Epoch 221
Validation prc-auc = 0.370125
Epoch 222
Validation prc-auc = 0.368807
Epoch 223
Validation prc-auc = 0.368291
Epoch 224
Loss = 3.6939e-01, PNorm = 2.3673, GNorm = 1.0539, lr_0 = 6.8953e-04
Validation prc-auc = 0.368045
Epoch 225
Validation prc-auc = 0.366981
Epoch 226
Validation prc-auc = 0.366717
Epoch 227
Validation prc-auc = 0.366562
Epoch 228
Validation prc-auc = 0.365671
Epoch 229
Loss = 3.9556e-01, PNorm = 2.3930, GNorm = 1.2172, lr_0 = 6.8364e-04
Validation prc-auc = 0.363757
Epoch 230
Validation prc-auc = 0.362914
Epoch 231
Validation prc-auc = 0.362335
Epoch 232
Validation prc-auc = 0.363672
Epoch 233
Validation prc-auc = 0.365449
Epoch 234
Loss = 3.9515e-01, PNorm = 2.4202, GNorm = 0.9961, lr_0 = 6.7779e-04
Validation prc-auc = 0.366767
Epoch 235
Validation prc-auc = 0.366259
Epoch 236
Validation prc-auc = 0.369596
Epoch 237
Validation prc-auc = 0.369662
Epoch 238
Validation prc-auc = 0.369844
Epoch 239
Loss = 4.6618e-01, PNorm = 2.4458, GNorm = 1.2246, lr_0 = 6.7200e-04
Validation prc-auc = 0.371973
Epoch 240
Validation prc-auc = 0.373379
Epoch 241
Validation prc-auc = 0.376060
Epoch 242
Validation prc-auc = 0.376874
Epoch 243
Validation prc-auc = 0.378382
Epoch 244
Loss = 4.0005e-01, PNorm = 2.4702, GNorm = 1.1026, lr_0 = 6.6625e-04
Validation prc-auc = 0.375867
Epoch 245
Validation prc-auc = 0.373816
Epoch 246
Validation prc-auc = 0.372572
Epoch 247
Validation prc-auc = 0.375480
Epoch 248
Validation prc-auc = 0.375800
Epoch 249
Loss = 3.8606e-01, PNorm = 2.4962, GNorm = 0.9932, lr_0 = 6.6056e-04
Validation prc-auc = 0.376010
Epoch 250
Validation prc-auc = 0.374827
Epoch 251
Validation prc-auc = 0.373763
Epoch 252
Validation prc-auc = 0.372151
Epoch 253
Validation prc-auc = 0.371008
Epoch 254
Loss = 3.7480e-01, PNorm = 2.5209, GNorm = 1.3288, lr_0 = 6.5491e-04
Validation prc-auc = 0.371604
Epoch 255
Validation prc-auc = 0.371818
Epoch 256
Validation prc-auc = 0.371418
Epoch 257
Validation prc-auc = 0.370819
Epoch 258
Validation prc-auc = 0.369482
Epoch 259
Loss = 3.8274e-01, PNorm = 2.5473, GNorm = 0.9665, lr_0 = 6.4931e-04
Validation prc-auc = 0.370211
Epoch 260
Validation prc-auc = 0.372339
Epoch 261
Validation prc-auc = 0.374939
Epoch 262
Validation prc-auc = 0.375329
Epoch 263
Validation prc-auc = 0.375472
Epoch 264
Loss = 3.9222e-01, PNorm = 2.5725, GNorm = 1.1712, lr_0 = 6.4376e-04
Validation prc-auc = 0.376210
Epoch 265
Validation prc-auc = 0.376923
Epoch 266
Validation prc-auc = 0.377736
Epoch 267
Validation prc-auc = 0.379997
Epoch 268
Validation prc-auc = 0.381927
Epoch 269
Loss = 3.6656e-01, PNorm = 2.5962, GNorm = 1.0250, lr_0 = 6.3826e-04
Validation prc-auc = 0.383580
Epoch 270
Validation prc-auc = 0.383467
Epoch 271
Validation prc-auc = 0.384644
Epoch 272
Validation prc-auc = 0.384644
Epoch 273
Validation prc-auc = 0.384815
Epoch 274
Loss = 3.3777e-01, PNorm = 2.6206, GNorm = 0.9445, lr_0 = 6.3280e-04
Validation prc-auc = 0.384962
Epoch 275
Validation prc-auc = 0.385024
Epoch 276
Validation prc-auc = 0.385810
Epoch 277
Validation prc-auc = 0.385909
Epoch 278
Validation prc-auc = 0.385467
Epoch 279
Loss = 3.9583e-01, PNorm = 2.6435, GNorm = 1.0204, lr_0 = 6.2739e-04
Validation prc-auc = 0.382721
Epoch 280
Validation prc-auc = 0.379336
Epoch 281
Validation prc-auc = 0.378713
Epoch 282
Validation prc-auc = 0.376648
Epoch 283
Validation prc-auc = 0.377453
Epoch 284
Loss = 3.9474e-01, PNorm = 2.6645, GNorm = 1.3763, lr_0 = 6.2203e-04
Validation prc-auc = 0.376331
Epoch 285
Validation prc-auc = 0.376223
Epoch 286
Validation prc-auc = 0.375970
Epoch 287
Validation prc-auc = 0.377554
Epoch 288
Validation prc-auc = 0.377566
Epoch 289
Loss = 4.5953e-01, PNorm = 2.6881, GNorm = 1.0148, lr_0 = 6.1671e-04
Validation prc-auc = 0.379160
Epoch 290
Validation prc-auc = 0.379879
Epoch 291
Validation prc-auc = 0.380587
Epoch 292
Validation prc-auc = 0.381065
Epoch 293
Validation prc-auc = 0.381154
Epoch 294
Loss = 3.6115e-01, PNorm = 2.7102, GNorm = 1.1152, lr_0 = 6.1144e-04
Validation prc-auc = 0.381371
Epoch 295
Validation prc-auc = 0.381371
Epoch 296
Validation prc-auc = 0.382150
Epoch 297
Validation prc-auc = 0.382350
Epoch 298
Validation prc-auc = 0.382498
Epoch 299
Loss = 4.2063e-01, PNorm = 2.7315, GNorm = 1.0823, lr_0 = 6.0621e-04
Validation prc-auc = 0.380097
Model 0 best validation prc-auc = 0.406448 on epoch 80
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.449984
Ensemble test prc-auc = 0.449984
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=1428, out_features=1, bias=True)
  )
)
Number of parameters = 1,429
Moving model to cuda
Epoch 0
Validation prc-auc = 0.108129
Epoch 1
Validation prc-auc = 0.163877
Epoch 2
Validation prc-auc = 0.173207
Epoch 3
Validation prc-auc = 0.190319
Epoch 4
Loss = 6.8509e-01, PNorm = 1.4088, GNorm = 1.9225, lr_0 = 6.5000e-04
Validation prc-auc = 0.159160
Epoch 5
Validation prc-auc = 0.180991
Epoch 6
Validation prc-auc = 0.199084
Epoch 7
Validation prc-auc = 0.215750
Epoch 8
Validation prc-auc = 0.233738
Epoch 9
Loss = 5.8438e-01, PNorm = 1.4184, GNorm = 1.5394, lr_0 = 9.9743e-04
Validation prc-auc = 0.259958
Epoch 10
Validation prc-auc = 0.276714
Epoch 11
Validation prc-auc = 0.287203
Epoch 12
Validation prc-auc = 0.279447
Epoch 13
Validation prc-auc = 0.285727
Epoch 14
Loss = 4.7522e-01, PNorm = 1.4284, GNorm = 1.2231, lr_0 = 9.8890e-04
Validation prc-auc = 0.287805
Epoch 15
Validation prc-auc = 0.276788
Epoch 16
Validation prc-auc = 0.278416
Epoch 17
Validation prc-auc = 0.328007
Epoch 18
Validation prc-auc = 0.323727
Epoch 19
Loss = 5.4146e-01, PNorm = 1.4323, GNorm = 1.3737, lr_0 = 9.8045e-04
Validation prc-auc = 0.317953
Epoch 20
Validation prc-auc = 0.318875
Epoch 21
Validation prc-auc = 0.317385
Epoch 22
Validation prc-auc = 0.306367
Epoch 23
Validation prc-auc = 0.320733
Epoch 24
Loss = 4.9857e-01, PNorm = 1.4362, GNorm = 1.0343, lr_0 = 9.7207e-04
Validation prc-auc = 0.321627
Epoch 25
Validation prc-auc = 0.329622
Epoch 26
Validation prc-auc = 0.330693
Epoch 27
Validation prc-auc = 0.357213
Epoch 28
Validation prc-auc = 0.328028
Epoch 29
Loss = 4.7170e-01, PNorm = 1.4446, GNorm = 1.1268, lr_0 = 9.6376e-04
Validation prc-auc = 0.326037
Epoch 30
Validation prc-auc = 0.324470
Epoch 31
Validation prc-auc = 0.315210
Epoch 32
Validation prc-auc = 0.325899
Epoch 33
Validation prc-auc = 0.360350
Epoch 34
Loss = 4.4595e-01, PNorm = 1.4545, GNorm = 1.3109, lr_0 = 9.5552e-04
Validation prc-auc = 0.359282
Epoch 35
Validation prc-auc = 0.359537
Epoch 36
Validation prc-auc = 0.351548
Epoch 37
Validation prc-auc = 0.336789
Epoch 38
Validation prc-auc = 0.334862
Epoch 39
Loss = 5.2145e-01, PNorm = 1.4626, GNorm = 1.4143, lr_0 = 9.4735e-04
Validation prc-auc = 0.349764
Epoch 40
Validation prc-auc = 0.355155
Epoch 41
Validation prc-auc = 0.368122
Epoch 42
Validation prc-auc = 0.365717
Epoch 43
Validation prc-auc = 0.365946
Epoch 44
Loss = 4.2206e-01, PNorm = 1.4779, GNorm = 1.0756, lr_0 = 9.3925e-04
Validation prc-auc = 0.366117
Epoch 45
Validation prc-auc = 0.366819
Epoch 46
Validation prc-auc = 0.366684
Epoch 47
Validation prc-auc = 0.332438
Epoch 48
Validation prc-auc = 0.332158
Epoch 49
Loss = 4.8692e-01, PNorm = 1.4968, GNorm = 1.3695, lr_0 = 9.3122e-04
Validation prc-auc = 0.333200
Epoch 50
Validation prc-auc = 0.333969
Epoch 51
Validation prc-auc = 0.334877
Epoch 52
Validation prc-auc = 0.335377
Epoch 53
Validation prc-auc = 0.335412
Epoch 54
Loss = 5.0109e-01, PNorm = 1.5143, GNorm = 1.2159, lr_0 = 9.2326e-04
Validation prc-auc = 0.336246
Epoch 55
Validation prc-auc = 0.336800
Epoch 56
Validation prc-auc = 0.342742
Epoch 57
Validation prc-auc = 0.346457
Epoch 58
Validation prc-auc = 0.348907
Epoch 59
Loss = 5.5018e-01, PNorm = 1.5304, GNorm = 1.2537, lr_0 = 9.1537e-04
Validation prc-auc = 0.368783
Epoch 60
Validation prc-auc = 0.368844
Epoch 61
Validation prc-auc = 0.368250
Epoch 62
Validation prc-auc = 0.365749
Epoch 63
Validation prc-auc = 0.365771
Epoch 64
Loss = 4.2496e-01, PNorm = 1.5490, GNorm = 1.5076, lr_0 = 9.0754e-04
Validation prc-auc = 0.367826
Epoch 65
Validation prc-auc = 0.382623
Epoch 66
Validation prc-auc = 0.383038
Epoch 67
Validation prc-auc = 0.383268
Epoch 68
Validation prc-auc = 0.381691
Epoch 69
Loss = 4.8505e-01, PNorm = 1.5697, GNorm = 1.6371, lr_0 = 8.9978e-04
Validation prc-auc = 0.382121
Epoch 70
Validation prc-auc = 0.381870
Epoch 71
Validation prc-auc = 0.380106
Epoch 72
Validation prc-auc = 0.379505
Epoch 73
Validation prc-auc = 0.378680
Epoch 74
Loss = 4.4201e-01, PNorm = 1.5910, GNorm = 1.1698, lr_0 = 8.9209e-04
Validation prc-auc = 0.378443
Epoch 75
Validation prc-auc = 0.377674
Epoch 76
Validation prc-auc = 0.377398
Epoch 77
Validation prc-auc = 0.377364
Epoch 78
Validation prc-auc = 0.376868
Epoch 79
Loss = 4.4352e-01, PNorm = 1.6122, GNorm = 1.5313, lr_0 = 8.8447e-04
Validation prc-auc = 0.378427
Epoch 80
Validation prc-auc = 0.378586
Epoch 81
Validation prc-auc = 0.377858
Epoch 82
Validation prc-auc = 0.379220
Epoch 83
Validation prc-auc = 0.379887
Epoch 84
Loss = 4.7242e-01, PNorm = 1.6357, GNorm = 1.1953, lr_0 = 8.7691e-04
Validation prc-auc = 0.379234
Epoch 85
Validation prc-auc = 0.379429
Epoch 86
Validation prc-auc = 0.377519
Epoch 87
Validation prc-auc = 0.377280
Epoch 88
Validation prc-auc = 0.378130
Epoch 89
Loss = 4.3030e-01, PNorm = 1.6595, GNorm = 1.1251, lr_0 = 8.6941e-04
Validation prc-auc = 0.378553
Epoch 90
Validation prc-auc = 0.376627
Epoch 91
Validation prc-auc = 0.376158
Epoch 92
Validation prc-auc = 0.375678
Epoch 93
Validation prc-auc = 0.376956
Epoch 94
Loss = 4.2826e-01, PNorm = 1.6879, GNorm = 1.1020, lr_0 = 8.6198e-04
Validation prc-auc = 0.379292
Epoch 95
Validation prc-auc = 0.379876
Epoch 96
Validation prc-auc = 0.382070
Epoch 97
Validation prc-auc = 0.387511
Epoch 98
Validation prc-auc = 0.382464
Epoch 99
Loss = 4.2527e-01, PNorm = 1.7133, GNorm = 0.9527, lr_0 = 8.5461e-04
Validation prc-auc = 0.382425
Epoch 100
Validation prc-auc = 0.382165
Epoch 101
Validation prc-auc = 0.381938
Epoch 102
Validation prc-auc = 0.380000
Epoch 103
Validation prc-auc = 0.373193
Epoch 104
Loss = 4.5540e-01, PNorm = 1.7376, GNorm = 1.2305, lr_0 = 8.4730e-04
Validation prc-auc = 0.371659
Epoch 105
Validation prc-auc = 0.371707
Epoch 106
Validation prc-auc = 0.374057
Epoch 107
Validation prc-auc = 0.375022
Epoch 108
Validation prc-auc = 0.372548
Epoch 109
Loss = 3.9166e-01, PNorm = 1.7646, GNorm = 0.9510, lr_0 = 8.4006e-04
Validation prc-auc = 0.370110
Epoch 110
Validation prc-auc = 0.368751
Epoch 111
Validation prc-auc = 0.366712
Epoch 112
Validation prc-auc = 0.364075
Epoch 113
Validation prc-auc = 0.363992
Epoch 114
Loss = 4.0779e-01, PNorm = 1.7930, GNorm = 1.3644, lr_0 = 8.3288e-04
Validation prc-auc = 0.361413
Epoch 115
Validation prc-auc = 0.359593
Epoch 116
Validation prc-auc = 0.358502
Epoch 117
Validation prc-auc = 0.358413
Epoch 118
Validation prc-auc = 0.357617
Epoch 119
Loss = 4.3963e-01, PNorm = 1.8196, GNorm = 1.2562, lr_0 = 8.2576e-04
Validation prc-auc = 0.357568
Epoch 120
Validation prc-auc = 0.360096
Epoch 121
Validation prc-auc = 0.364154
Epoch 122
Validation prc-auc = 0.367402
Epoch 123
Validation prc-auc = 0.371913
Epoch 124
Loss = 3.8699e-01, PNorm = 1.8488, GNorm = 1.0655, lr_0 = 8.1870e-04
Validation prc-auc = 0.374732
Epoch 125
Validation prc-auc = 0.378122
Epoch 126
Validation prc-auc = 0.379763
Epoch 127
Validation prc-auc = 0.378829
Epoch 128
Validation prc-auc = 0.375285
Epoch 129
Loss = 4.3990e-01, PNorm = 1.8748, GNorm = 1.0734, lr_0 = 8.1170e-04
Validation prc-auc = 0.376679
Epoch 130
Validation prc-auc = 0.376446
Epoch 131
Validation prc-auc = 0.373988
Epoch 132
Validation prc-auc = 0.373881
Epoch 133
Validation prc-auc = 0.373668
Epoch 134
Loss = 4.8070e-01, PNorm = 1.8967, GNorm = 1.2811, lr_0 = 8.0476e-04
Validation prc-auc = 0.371745
Epoch 135
Validation prc-auc = 0.369542
Epoch 136
Validation prc-auc = 0.367718
Epoch 137
Validation prc-auc = 0.366358
Epoch 138
Validation prc-auc = 0.366707
Epoch 139
Loss = 4.1791e-01, PNorm = 1.9183, GNorm = 1.2069, lr_0 = 7.9788e-04
Validation prc-auc = 0.366590
Epoch 140
Validation prc-auc = 0.368233
Epoch 141
Validation prc-auc = 0.368627
Epoch 142
Validation prc-auc = 0.369385
Epoch 143
Validation prc-auc = 0.370033
Epoch 144
Loss = 4.0312e-01, PNorm = 1.9459, GNorm = 1.2632, lr_0 = 7.9106e-04
Validation prc-auc = 0.369722
Epoch 145
Validation prc-auc = 0.370836
Epoch 146
Validation prc-auc = 0.371561
Epoch 147
Validation prc-auc = 0.372234
Epoch 148
Validation prc-auc = 0.372289
Epoch 149
Loss = 4.1448e-01, PNorm = 1.9754, GNorm = 1.0591, lr_0 = 7.8430e-04
Validation prc-auc = 0.371429
Epoch 150
Validation prc-auc = 0.369811
Epoch 151
Validation prc-auc = 0.368693
Epoch 152
Validation prc-auc = 0.367996
Epoch 153
Validation prc-auc = 0.367500
Epoch 154
Loss = 3.5742e-01, PNorm = 2.0003, GNorm = 0.9730, lr_0 = 7.7759e-04
Validation prc-auc = 0.367032
Epoch 155
Validation prc-auc = 0.367153
Epoch 156
Validation prc-auc = 0.368282
Epoch 157
Validation prc-auc = 0.368090
Epoch 158
Validation prc-auc = 0.367713
Epoch 159
Loss = 3.8422e-01, PNorm = 2.0266, GNorm = 1.2114, lr_0 = 7.7095e-04
Validation prc-auc = 0.373963
Epoch 160
Validation prc-auc = 0.373468
Epoch 161
Validation prc-auc = 0.374301
Epoch 162
Validation prc-auc = 0.374321
Epoch 163
Validation prc-auc = 0.374402
Epoch 164
Loss = 4.6353e-01, PNorm = 2.0505, GNorm = 1.3081, lr_0 = 7.6436e-04
Validation prc-auc = 0.373117
Epoch 165
Validation prc-auc = 0.373289
Epoch 166
Validation prc-auc = 0.371288
Epoch 167
Validation prc-auc = 0.368897
Epoch 168
Validation prc-auc = 0.368752
Epoch 169
Loss = 4.3371e-01, PNorm = 2.0739, GNorm = 1.3113, lr_0 = 7.5782e-04
Validation prc-auc = 0.368422
Epoch 170
Validation prc-auc = 0.368421
Epoch 171
Validation prc-auc = 0.367496
Epoch 172
Validation prc-auc = 0.368770
Epoch 173
Validation prc-auc = 0.367903
Epoch 174
Loss = 3.6356e-01, PNorm = 2.1012, GNorm = 1.0321, lr_0 = 7.5134e-04
Validation prc-auc = 0.368458
Epoch 175
Validation prc-auc = 0.369628
Epoch 176
Validation prc-auc = 0.368375
Epoch 177
Validation prc-auc = 0.366520
Epoch 178
Validation prc-auc = 0.364100
Epoch 179
Loss = 3.4931e-01, PNorm = 2.1298, GNorm = 1.2648, lr_0 = 7.4492e-04
Validation prc-auc = 0.362014
Epoch 180
Validation prc-auc = 0.362017
Epoch 181
Validation prc-auc = 0.361770
Epoch 182
Validation prc-auc = 0.361143
Epoch 183
Validation prc-auc = 0.356811
Epoch 184
Loss = 3.8436e-01, PNorm = 2.1539, GNorm = 1.0264, lr_0 = 7.3855e-04
Validation prc-auc = 0.353766
Epoch 185
Validation prc-auc = 0.353740
Epoch 186
Validation prc-auc = 0.356302
Epoch 187
Validation prc-auc = 0.358692
Epoch 188
Validation prc-auc = 0.361305
Epoch 189
Loss = 4.0597e-01, PNorm = 2.1830, GNorm = 0.9480, lr_0 = 7.3224e-04
Validation prc-auc = 0.362833
Epoch 190
Validation prc-auc = 0.364003
Epoch 191
Validation prc-auc = 0.364699
Epoch 192
Validation prc-auc = 0.366493
Epoch 193
Validation prc-auc = 0.368204
Epoch 194
Loss = 3.8798e-01, PNorm = 2.2108, GNorm = 0.9221, lr_0 = 7.2598e-04
Validation prc-auc = 0.370134
Epoch 195
Validation prc-auc = 0.370840
Epoch 196
Validation prc-auc = 0.375550
Epoch 197
Validation prc-auc = 0.375855
Epoch 198
Validation prc-auc = 0.375699
Epoch 199
Loss = 4.4283e-01, PNorm = 2.2383, GNorm = 1.4697, lr_0 = 7.1977e-04
Validation prc-auc = 0.377596
Epoch 200
Validation prc-auc = 0.379226
Epoch 201
Validation prc-auc = 0.380085
Epoch 202
Validation prc-auc = 0.386645
Epoch 203
Validation prc-auc = 0.386217
Epoch 204
Loss = 3.8624e-01, PNorm = 2.2660, GNorm = 1.2605, lr_0 = 7.1362e-04
Validation prc-auc = 0.388080
Epoch 205
Validation prc-auc = 0.387381
Epoch 206
Validation prc-auc = 0.388432
Epoch 207
Validation prc-auc = 0.380939
Epoch 208
Validation prc-auc = 0.385234
Epoch 209
Loss = 4.1231e-01, PNorm = 2.2915, GNorm = 0.9255, lr_0 = 7.0752e-04
Validation prc-auc = 0.385952
Epoch 210
Validation prc-auc = 0.387969
Epoch 211
Validation prc-auc = 0.388138
Epoch 212
Validation prc-auc = 0.385361
Epoch 213
Validation prc-auc = 0.379941
Epoch 214
Loss = 4.6897e-01, PNorm = 2.3151, GNorm = 0.7999, lr_0 = 7.0147e-04
Validation prc-auc = 0.378504
Epoch 215
Validation prc-auc = 0.378098
Epoch 216
Validation prc-auc = 0.377246
Epoch 217
Validation prc-auc = 0.374377
Epoch 218
Validation prc-auc = 0.372892
Epoch 219
Loss = 4.2740e-01, PNorm = 2.3389, GNorm = 1.2042, lr_0 = 6.9548e-04
Validation prc-auc = 0.371215
Epoch 220
Validation prc-auc = 0.368139
Epoch 221
Validation prc-auc = 0.367044
Epoch 222
Validation prc-auc = 0.366310
Epoch 223
Validation prc-auc = 0.366363
Epoch 224
Loss = 4.2652e-01, PNorm = 2.3605, GNorm = 0.9774, lr_0 = 6.8953e-04
Validation prc-auc = 0.366955
Epoch 225
Validation prc-auc = 0.366890
Epoch 226
Validation prc-auc = 0.366132
Epoch 227
Validation prc-auc = 0.368139
Epoch 228
Validation prc-auc = 0.372533
Epoch 229
Loss = 3.7231e-01, PNorm = 2.3854, GNorm = 1.2407, lr_0 = 6.8364e-04
Validation prc-auc = 0.372916
Epoch 230
Validation prc-auc = 0.375200
Epoch 231
Validation prc-auc = 0.375215
Epoch 232
Validation prc-auc = 0.376335
Epoch 233
Validation prc-auc = 0.380943
Epoch 234
Loss = 4.1178e-01, PNorm = 2.4130, GNorm = 1.4255, lr_0 = 6.7779e-04
Validation prc-auc = 0.384853
Epoch 235
Validation prc-auc = 0.390612
Epoch 236
Validation prc-auc = 0.392555
Epoch 237
Validation prc-auc = 0.393000
Epoch 238
Validation prc-auc = 0.393924
Epoch 239
Loss = 4.4696e-01, PNorm = 2.4405, GNorm = 1.1893, lr_0 = 6.7200e-04
Validation prc-auc = 0.394685
Epoch 240
Validation prc-auc = 0.394563
Epoch 241
Validation prc-auc = 0.392891
Epoch 242
Validation prc-auc = 0.391897
Epoch 243
Validation prc-auc = 0.389943
Epoch 244
Loss = 3.9437e-01, PNorm = 2.4660, GNorm = 1.0797, lr_0 = 6.6625e-04
Validation prc-auc = 0.386969
Epoch 245
Validation prc-auc = 0.386281
Epoch 246
Validation prc-auc = 0.385441
Epoch 247
Validation prc-auc = 0.383078
Epoch 248
Validation prc-auc = 0.383063
Epoch 249
Loss = 3.8301e-01, PNorm = 2.4898, GNorm = 0.9649, lr_0 = 6.6056e-04
Validation prc-auc = 0.382391
Epoch 250
Validation prc-auc = 0.378826
Epoch 251
Validation prc-auc = 0.378015
Epoch 252
Validation prc-auc = 0.377179
Epoch 253
Validation prc-auc = 0.374973
Epoch 254
Loss = 3.5622e-01, PNorm = 2.5145, GNorm = 0.9338, lr_0 = 6.5491e-04
Validation prc-auc = 0.373431
Epoch 255
Validation prc-auc = 0.370672
Epoch 256
Validation prc-auc = 0.367630
Epoch 257
Validation prc-auc = 0.365020
Epoch 258
Validation prc-auc = 0.364961
Epoch 259
Loss = 3.7663e-01, PNorm = 2.5394, GNorm = 0.9749, lr_0 = 6.4931e-04
Validation prc-auc = 0.364925
Epoch 260
Validation prc-auc = 0.364725
Epoch 261
Validation prc-auc = 0.363553
Epoch 262
Validation prc-auc = 0.362001
Epoch 263
Validation prc-auc = 0.361940
Epoch 264
Loss = 3.6279e-01, PNorm = 2.5626, GNorm = 1.2762, lr_0 = 6.4376e-04
Validation prc-auc = 0.362606
Epoch 265
Validation prc-auc = 0.362761
Epoch 266
Validation prc-auc = 0.363691
Epoch 267
Validation prc-auc = 0.365380
Epoch 268
Validation prc-auc = 0.366711
Epoch 269
Loss = 3.8510e-01, PNorm = 2.5898, GNorm = 1.2712, lr_0 = 6.3826e-04
Validation prc-auc = 0.367878
Epoch 270
Validation prc-auc = 0.370852
Epoch 271
Validation prc-auc = 0.372804
Epoch 272
Validation prc-auc = 0.375592
Epoch 273
Validation prc-auc = 0.377634
Epoch 274
Loss = 4.3329e-01, PNorm = 2.6160, GNorm = 1.2598, lr_0 = 6.3280e-04
Validation prc-auc = 0.381431
Epoch 275
Validation prc-auc = 0.382182
Epoch 276
Validation prc-auc = 0.382069
Epoch 277
Validation prc-auc = 0.382306
Epoch 278
Validation prc-auc = 0.383605
Epoch 279
Loss = 4.3554e-01, PNorm = 2.6396, GNorm = 1.1137, lr_0 = 6.2739e-04
Validation prc-auc = 0.383940
Epoch 280
Validation prc-auc = 0.384188
Epoch 281
Validation prc-auc = 0.381382
Epoch 282
Validation prc-auc = 0.379345
Epoch 283
Validation prc-auc = 0.379380
Epoch 284
Loss = 3.6334e-01, PNorm = 2.6630, GNorm = 1.1595, lr_0 = 6.2203e-04
Validation prc-auc = 0.379132
Epoch 285
Validation prc-auc = 0.379146
Epoch 286
Validation prc-auc = 0.377699
Epoch 287
Validation prc-auc = 0.376733
Epoch 288
Validation prc-auc = 0.376602
Epoch 289
Loss = 4.2136e-01, PNorm = 2.6872, GNorm = 0.9742, lr_0 = 6.1671e-04
Validation prc-auc = 0.376728
Epoch 290
Validation prc-auc = 0.376222
Epoch 291
Validation prc-auc = 0.373715
Epoch 292
Validation prc-auc = 0.372081
Epoch 293
Validation prc-auc = 0.372369
Epoch 294
Loss = 3.3782e-01, PNorm = 2.7080, GNorm = 1.0601, lr_0 = 6.1144e-04
Validation prc-auc = 0.371890
Epoch 295
Validation prc-auc = 0.371423
Epoch 296
Validation prc-auc = 0.370976
Epoch 297
Validation prc-auc = 0.371350
Epoch 298
Validation prc-auc = 0.371746
Epoch 299
Loss = 4.6497e-01, PNorm = 2.7294, GNorm = 1.2508, lr_0 = 6.0621e-04
Validation prc-auc = 0.370916
Model 0 best validation prc-auc = 0.394685 on epoch 239
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.362720
Ensemble test prc-auc = 0.362720
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=1428, out_features=1, bias=True)
  )
)
Number of parameters = 1,429
Moving model to cuda
Epoch 0
Validation prc-auc = 0.102124
Epoch 1
Validation prc-auc = 0.112138
Epoch 2
Validation prc-auc = 0.124606
Epoch 3
Validation prc-auc = 0.136931
Epoch 4
Loss = 7.1169e-01, PNorm = 1.4083, GNorm = 1.8590, lr_0 = 6.5000e-04
Validation prc-auc = 0.160019
Epoch 5
Validation prc-auc = 0.197170
Epoch 6
Validation prc-auc = 0.214961
Epoch 7
Validation prc-auc = 0.237324
Epoch 8
Validation prc-auc = 0.252705
Epoch 9
Loss = 6.0280e-01, PNorm = 1.4165, GNorm = 1.4533, lr_0 = 9.9743e-04
Validation prc-auc = 0.262922
Epoch 10
Validation prc-auc = 0.269482
Epoch 11
Validation prc-auc = 0.283005
Epoch 12
Validation prc-auc = 0.297430
Epoch 13
Validation prc-auc = 0.297192
Epoch 14
Loss = 6.1200e-01, PNorm = 1.4269, GNorm = 2.1139, lr_0 = 9.8890e-04
Validation prc-auc = 0.345432
Epoch 15
Validation prc-auc = 0.343134
Epoch 16
Validation prc-auc = 0.335381
Epoch 17
Validation prc-auc = 0.332757
Epoch 18
Validation prc-auc = 0.343732
Epoch 19
Loss = 5.0223e-01, PNorm = 1.4316, GNorm = 1.2817, lr_0 = 9.8045e-04
Validation prc-auc = 0.343177
Epoch 20
Validation prc-auc = 0.341179
Epoch 21
Validation prc-auc = 0.337791
Epoch 22
Validation prc-auc = 0.322203
Epoch 23
Validation prc-auc = 0.331951
Epoch 24
Loss = 4.5424e-01, PNorm = 1.4341, GNorm = 1.1989, lr_0 = 9.7207e-04
Validation prc-auc = 0.324017
Epoch 25
Validation prc-auc = 0.320069
Epoch 26
Validation prc-auc = 0.307576
Epoch 27
Validation prc-auc = 0.299313
Epoch 28
Validation prc-auc = 0.294756
Epoch 29
Loss = 4.4179e-01, PNorm = 1.4400, GNorm = 1.2789, lr_0 = 9.6376e-04
Validation prc-auc = 0.290785
Epoch 30
Validation prc-auc = 0.290525
Epoch 31
Validation prc-auc = 0.290811
Epoch 32
Validation prc-auc = 0.290462
Epoch 33
Validation prc-auc = 0.300329
Epoch 34
Loss = 5.5510e-01, PNorm = 1.4503, GNorm = 1.4377, lr_0 = 9.5552e-04
Validation prc-auc = 0.298220
Epoch 35
Validation prc-auc = 0.298231
Epoch 36
Validation prc-auc = 0.301288
Epoch 37
Validation prc-auc = 0.303255
Epoch 38
Validation prc-auc = 0.303519
Epoch 39
Loss = 5.1672e-01, PNorm = 1.4612, GNorm = 1.1248, lr_0 = 9.4735e-04
Validation prc-auc = 0.304144
Epoch 40
Validation prc-auc = 0.304378
Epoch 41
Validation prc-auc = 0.303510
Epoch 42
Validation prc-auc = 0.303371
Epoch 43
Validation prc-auc = 0.294846
Epoch 44
Loss = 4.2251e-01, PNorm = 1.4766, GNorm = 0.9832, lr_0 = 9.3925e-04
Validation prc-auc = 0.289497
Epoch 45
Validation prc-auc = 0.289054
Epoch 46
Validation prc-auc = 0.289139
Epoch 47
Validation prc-auc = 0.316504
Epoch 48
Validation prc-auc = 0.287264
Epoch 49
Loss = 5.4997e-01, PNorm = 1.4920, GNorm = 1.2250, lr_0 = 9.3122e-04
Validation prc-auc = 0.287626
Epoch 50
Validation prc-auc = 0.287481
Epoch 51
Validation prc-auc = 0.286977
Epoch 52
Validation prc-auc = 0.286725
Epoch 53
Validation prc-auc = 0.287966
Epoch 54
Loss = 4.2254e-01, PNorm = 1.5089, GNorm = 1.0137, lr_0 = 9.2326e-04
Validation prc-auc = 0.289037
Epoch 55
Validation prc-auc = 0.291360
Epoch 56
Validation prc-auc = 0.301865
Epoch 57
Validation prc-auc = 0.302425
Epoch 58
Validation prc-auc = 0.340877
Epoch 59
Loss = 4.3050e-01, PNorm = 1.5296, GNorm = 1.3182, lr_0 = 9.1537e-04
Validation prc-auc = 0.341977
Epoch 60
Validation prc-auc = 0.344911
Epoch 61
Validation prc-auc = 0.366853
Epoch 62
Validation prc-auc = 0.382231
Epoch 63
Validation prc-auc = 0.382836
Epoch 64
Loss = 4.5489e-01, PNorm = 1.5492, GNorm = 1.1841, lr_0 = 9.0754e-04
Validation prc-auc = 0.387121
Epoch 65
Validation prc-auc = 0.389626
Epoch 66
Validation prc-auc = 0.389730
Epoch 67
Validation prc-auc = 0.389988
Epoch 68
Validation prc-auc = 0.389882
Epoch 69
Loss = 4.5907e-01, PNorm = 1.5746, GNorm = 1.6723, lr_0 = 8.9978e-04
Validation prc-auc = 0.389864
Epoch 70
Validation prc-auc = 0.392769
Epoch 71
Validation prc-auc = 0.395736
Epoch 72
Validation prc-auc = 0.395816
Epoch 73
Validation prc-auc = 0.393462
Epoch 74
Loss = 3.7941e-01, PNorm = 1.5979, GNorm = 1.1539, lr_0 = 8.9209e-04
Validation prc-auc = 0.394887
Epoch 75
Validation prc-auc = 0.394327
Epoch 76
Validation prc-auc = 0.394418
Epoch 77
Validation prc-auc = 0.393894
Epoch 78
Validation prc-auc = 0.386381
Epoch 79
Loss = 4.3014e-01, PNorm = 1.6202, GNorm = 1.1218, lr_0 = 8.8447e-04
Validation prc-auc = 0.384442
Epoch 80
Validation prc-auc = 0.386427
Epoch 81
Validation prc-auc = 0.387748
Epoch 82
Validation prc-auc = 0.391638
Epoch 83
Validation prc-auc = 0.392567
Epoch 84
Loss = 4.7768e-01, PNorm = 1.6462, GNorm = 1.2667, lr_0 = 8.7691e-04
Validation prc-auc = 0.396000
Epoch 85
Validation prc-auc = 0.394465
Epoch 86
Validation prc-auc = 0.393783
Epoch 87
Validation prc-auc = 0.388622
Epoch 88
Validation prc-auc = 0.381305
Epoch 89
Loss = 4.9295e-01, PNorm = 1.6673, GNorm = 1.0932, lr_0 = 8.6941e-04
Validation prc-auc = 0.380789
Epoch 90
Validation prc-auc = 0.378186
Epoch 91
Validation prc-auc = 0.375138
Epoch 92
Validation prc-auc = 0.375256
Epoch 93
Validation prc-auc = 0.375462
Epoch 94
Loss = 5.2611e-01, PNorm = 1.6910, GNorm = 1.7117, lr_0 = 8.6198e-04
Validation prc-auc = 0.373128
Epoch 95
Validation prc-auc = 0.370099
Epoch 96
Validation prc-auc = 0.366057
Epoch 97
Validation prc-auc = 0.364838
Epoch 98
Validation prc-auc = 0.365548
Epoch 99
Loss = 4.8111e-01, PNorm = 1.7170, GNorm = 1.1492, lr_0 = 8.5461e-04
Validation prc-auc = 0.365876
Epoch 100
Validation prc-auc = 0.367587
Epoch 101
Validation prc-auc = 0.365858
Epoch 102
Validation prc-auc = 0.364938
Epoch 103
Validation prc-auc = 0.364951
Epoch 104
Loss = 3.8033e-01, PNorm = 1.7427, GNorm = 0.9363, lr_0 = 8.4730e-04
Validation prc-auc = 0.365549
Epoch 105
Validation prc-auc = 0.368063
Epoch 106
Validation prc-auc = 0.368540
Epoch 107
Validation prc-auc = 0.368679
Epoch 108
Validation prc-auc = 0.368686
Epoch 109
Loss = 4.6037e-01, PNorm = 1.7683, GNorm = 1.1196, lr_0 = 8.4006e-04
Validation prc-auc = 0.368460
Epoch 110
Validation prc-auc = 0.367455
Epoch 111
Validation prc-auc = 0.366499
Epoch 112
Validation prc-auc = 0.367496
Epoch 113
Validation prc-auc = 0.369960
Epoch 114
Loss = 4.6765e-01, PNorm = 1.7932, GNorm = 0.9798, lr_0 = 8.3288e-04
Validation prc-auc = 0.370479
Epoch 115
Validation prc-auc = 0.373690
Epoch 116
Validation prc-auc = 0.375102
Epoch 117
Validation prc-auc = 0.375310
Epoch 118
Validation prc-auc = 0.375429
Epoch 119
Loss = 4.9142e-01, PNorm = 1.8206, GNorm = 1.4462, lr_0 = 8.2576e-04
Validation prc-auc = 0.378540
Epoch 120
Validation prc-auc = 0.379888
Epoch 121
Validation prc-auc = 0.379660
Epoch 122
Validation prc-auc = 0.380060
Epoch 123
Validation prc-auc = 0.378736
Epoch 124
Loss = 4.2811e-01, PNorm = 1.8488, GNorm = 1.0190, lr_0 = 8.1870e-04
Validation prc-auc = 0.378611
Epoch 125
Validation prc-auc = 0.377966
Epoch 126
Validation prc-auc = 0.377598
Epoch 127
Validation prc-auc = 0.375242
Epoch 128
Validation prc-auc = 0.374350
Epoch 129
Loss = 3.8763e-01, PNorm = 1.8757, GNorm = 1.2922, lr_0 = 8.1170e-04
Validation prc-auc = 0.370975
Epoch 130
Validation prc-auc = 0.372223
Epoch 131
Validation prc-auc = 0.374388
Epoch 132
Validation prc-auc = 0.378684
Epoch 133
Validation prc-auc = 0.378168
Epoch 134
Loss = 3.5260e-01, PNorm = 1.9058, GNorm = 1.3499, lr_0 = 8.0476e-04
Validation prc-auc = 0.377968
Epoch 135
Validation prc-auc = 0.378024
Epoch 136
Validation prc-auc = 0.379208
Epoch 137
Validation prc-auc = 0.381455
Epoch 138
Validation prc-auc = 0.384096
Epoch 139
Loss = 4.0839e-01, PNorm = 1.9364, GNorm = 1.5538, lr_0 = 7.9788e-04
Validation prc-auc = 0.384034
Epoch 140
Validation prc-auc = 0.385643
Epoch 141
Validation prc-auc = 0.385827
Epoch 142
Validation prc-auc = 0.385908
Epoch 143
Validation prc-auc = 0.383186
Epoch 144
Loss = 3.6864e-01, PNorm = 1.9629, GNorm = 0.9588, lr_0 = 7.9106e-04
Validation prc-auc = 0.381756
Epoch 145
Validation prc-auc = 0.380109
Epoch 146
Validation prc-auc = 0.378515
Epoch 147
Validation prc-auc = 0.379234
Epoch 148
Validation prc-auc = 0.380870
Epoch 149
Loss = 3.5648e-01, PNorm = 1.9902, GNorm = 1.1122, lr_0 = 7.8430e-04
Validation prc-auc = 0.380684
Epoch 150
Validation prc-auc = 0.379930
Epoch 151
Validation prc-auc = 0.378350
Epoch 152
Validation prc-auc = 0.372592
Epoch 153
Validation prc-auc = 0.373425
Epoch 154
Loss = 3.8392e-01, PNorm = 2.0149, GNorm = 1.4034, lr_0 = 7.7759e-04
Validation prc-auc = 0.374632
Epoch 155
Validation prc-auc = 0.375468
Epoch 156
Validation prc-auc = 0.377079
Epoch 157
Validation prc-auc = 0.374515
Epoch 158
Validation prc-auc = 0.373483
Epoch 159
Loss = 4.1831e-01, PNorm = 2.0414, GNorm = 1.4738, lr_0 = 7.7095e-04
Validation prc-auc = 0.373087
Epoch 160
Validation prc-auc = 0.371200
Epoch 161
Validation prc-auc = 0.368794
Epoch 162
Validation prc-auc = 0.368828
Epoch 163
Validation prc-auc = 0.367688
Epoch 164
Loss = 4.5339e-01, PNorm = 2.0691, GNorm = 1.5072, lr_0 = 7.6436e-04
Validation prc-auc = 0.367730
Epoch 165
Validation prc-auc = 0.367591
Epoch 166
Validation prc-auc = 0.368588
Epoch 167
Validation prc-auc = 0.369030
Epoch 168
Validation prc-auc = 0.371384
Epoch 169
Loss = 3.8553e-01, PNorm = 2.0961, GNorm = 1.1711, lr_0 = 7.5782e-04
Validation prc-auc = 0.373862
Epoch 170
Validation prc-auc = 0.374686
Epoch 171
Validation prc-auc = 0.372913
Epoch 172
Validation prc-auc = 0.374520
Epoch 173
Validation prc-auc = 0.378133
Epoch 174
Loss = 3.5683e-01, PNorm = 2.1236, GNorm = 0.8031, lr_0 = 7.5134e-04
Validation prc-auc = 0.379570
Epoch 175
Validation prc-auc = 0.380497
Epoch 176
Validation prc-auc = 0.383766
Epoch 177
Validation prc-auc = 0.384871
Epoch 178
Validation prc-auc = 0.384663
Epoch 179
Loss = 4.5050e-01, PNorm = 2.1511, GNorm = 1.5590, lr_0 = 7.4492e-04
Validation prc-auc = 0.386335
Epoch 180
Validation prc-auc = 0.388058
Epoch 181
Validation prc-auc = 0.389774
Epoch 182
Validation prc-auc = 0.389544
Epoch 183
Validation prc-auc = 0.391607
Epoch 184
Loss = 3.3672e-01, PNorm = 2.1795, GNorm = 0.9655, lr_0 = 7.3855e-04
Validation prc-auc = 0.393524
Epoch 185
Validation prc-auc = 0.395653
Epoch 186
Validation prc-auc = 0.394853
Epoch 187
Validation prc-auc = 0.395784
Epoch 188
Validation prc-auc = 0.397198
Epoch 189
Loss = 4.1765e-01, PNorm = 2.2048, GNorm = 1.0853, lr_0 = 7.3224e-04
Validation prc-auc = 0.394813
Epoch 190
Validation prc-auc = 0.393827
Epoch 191
Validation prc-auc = 0.391877
Epoch 192
Validation prc-auc = 0.393843
Epoch 193
Validation prc-auc = 0.390134
Epoch 194
Loss = 3.8311e-01, PNorm = 2.2322, GNorm = 1.3840, lr_0 = 7.2598e-04
Validation prc-auc = 0.389521
Epoch 195
Validation prc-auc = 0.387818
Epoch 196
Validation prc-auc = 0.388027
Epoch 197
Validation prc-auc = 0.389216
Epoch 198
Validation prc-auc = 0.390076
Epoch 199
Loss = 4.2463e-01, PNorm = 2.2565, GNorm = 1.1206, lr_0 = 7.1977e-04
Validation prc-auc = 0.390052
Epoch 200
Validation prc-auc = 0.389222
Epoch 201
Validation prc-auc = 0.388817
Epoch 202
Validation prc-auc = 0.388028
Epoch 203
Validation prc-auc = 0.387758
Epoch 204
Loss = 3.3804e-01, PNorm = 2.2828, GNorm = 1.3414, lr_0 = 7.1362e-04
Validation prc-auc = 0.387746
Epoch 205
Validation prc-auc = 0.386052
Epoch 206
Validation prc-auc = 0.384140
Epoch 207
Validation prc-auc = 0.383275
Epoch 208
Validation prc-auc = 0.383920
Epoch 209
Loss = 3.7580e-01, PNorm = 2.3097, GNorm = 1.1892, lr_0 = 7.0752e-04
Validation prc-auc = 0.386411
Epoch 210
Validation prc-auc = 0.388499
Epoch 211
Validation prc-auc = 0.387972
Epoch 212
Validation prc-auc = 0.387624
Epoch 213
Validation prc-auc = 0.389618
Epoch 214
Loss = 3.2775e-01, PNorm = 2.3380, GNorm = 0.8796, lr_0 = 7.0147e-04
Validation prc-auc = 0.392472
Epoch 215
Validation prc-auc = 0.392801
Epoch 216
Validation prc-auc = 0.391986
Epoch 217
Validation prc-auc = 0.391452
Epoch 218
Validation prc-auc = 0.390670
Epoch 219
Loss = 3.5252e-01, PNorm = 2.3667, GNorm = 1.0043, lr_0 = 6.9548e-04
Validation prc-auc = 0.390723
Epoch 220
Validation prc-auc = 0.390501
Epoch 221
Validation prc-auc = 0.388026
Epoch 222
Validation prc-auc = 0.388193
Epoch 223
Validation prc-auc = 0.388068
Epoch 224
Loss = 4.7236e-01, PNorm = 2.3929, GNorm = 1.2827, lr_0 = 6.8953e-04
Validation prc-auc = 0.388041
Epoch 225
Validation prc-auc = 0.385196
Epoch 226
Validation prc-auc = 0.385157
Epoch 227
Validation prc-auc = 0.383948
Epoch 228
Validation prc-auc = 0.381761
Epoch 229
Loss = 3.6474e-01, PNorm = 2.4147, GNorm = 1.1914, lr_0 = 6.8364e-04
Validation prc-auc = 0.378868
Epoch 230
Validation prc-auc = 0.378335
Epoch 231
Validation prc-auc = 0.376545
Epoch 232
Validation prc-auc = 0.377073
Epoch 233
Validation prc-auc = 0.375803
Epoch 234
Loss = 3.2196e-01, PNorm = 2.4374, GNorm = 0.9184, lr_0 = 6.7779e-04
Validation prc-auc = 0.375610
Epoch 235
Validation prc-auc = 0.375673
Epoch 236
Validation prc-auc = 0.373365
Epoch 237
Validation prc-auc = 0.373005
Epoch 238
Validation prc-auc = 0.372680
Epoch 239
Loss = 3.9412e-01, PNorm = 2.4600, GNorm = 1.0257, lr_0 = 6.7200e-04
Validation prc-auc = 0.372369
Epoch 240
Validation prc-auc = 0.372789
Epoch 241
Validation prc-auc = 0.372543
Epoch 242
Validation prc-auc = 0.372888
Epoch 243
Validation prc-auc = 0.372555
Epoch 244
Loss = 4.0311e-01, PNorm = 2.4834, GNorm = 1.1079, lr_0 = 6.6625e-04
Validation prc-auc = 0.373784
Epoch 245
Validation prc-auc = 0.374072
Epoch 246
Validation prc-auc = 0.374107
Epoch 247
Validation prc-auc = 0.372998
Epoch 248
Validation prc-auc = 0.373979
Epoch 249
Loss = 4.2021e-01, PNorm = 2.5092, GNorm = 1.2614, lr_0 = 6.6056e-04
Validation prc-auc = 0.374965
Epoch 250
Validation prc-auc = 0.374222
Epoch 251
Validation prc-auc = 0.374143
Epoch 252
Validation prc-auc = 0.374186
Epoch 253
Validation prc-auc = 0.374017
Epoch 254
Loss = 3.4576e-01, PNorm = 2.5342, GNorm = 0.9512, lr_0 = 6.5491e-04
Validation prc-auc = 0.374129
Epoch 255
Validation prc-auc = 0.377360
Epoch 256
Validation prc-auc = 0.378964
Epoch 257
Validation prc-auc = 0.377668
Epoch 258
Validation prc-auc = 0.377722
Epoch 259
Loss = 4.0180e-01, PNorm = 2.5587, GNorm = 0.9130, lr_0 = 6.4931e-04
Validation prc-auc = 0.377446
Epoch 260
Validation prc-auc = 0.377898
Epoch 261
Validation prc-auc = 0.378658
Epoch 262
Validation prc-auc = 0.379257
Epoch 263
Validation prc-auc = 0.380972
Epoch 264
Loss = 3.8252e-01, PNorm = 2.5825, GNorm = 0.8408, lr_0 = 6.4376e-04
Validation prc-auc = 0.381455
Epoch 265
Validation prc-auc = 0.380467
Epoch 266
Validation prc-auc = 0.381218
Epoch 267
Validation prc-auc = 0.380586
Epoch 268
Validation prc-auc = 0.380683
Epoch 269
Loss = 4.1424e-01, PNorm = 2.6052, GNorm = 1.2650, lr_0 = 6.3826e-04
Validation prc-auc = 0.380321
Epoch 270
Validation prc-auc = 0.380395
Epoch 271
Validation prc-auc = 0.379751
Epoch 272
Validation prc-auc = 0.379689
Epoch 273
Validation prc-auc = 0.378147
Epoch 274
Loss = 3.4472e-01, PNorm = 2.6279, GNorm = 0.9720, lr_0 = 6.3280e-04
Validation prc-auc = 0.375591
Epoch 275
Validation prc-auc = 0.374432
Epoch 276
Validation prc-auc = 0.373614
Epoch 277
Validation prc-auc = 0.372307
Epoch 278
Validation prc-auc = 0.371830
Epoch 279
Loss = 3.7670e-01, PNorm = 2.6499, GNorm = 0.9739, lr_0 = 6.2739e-04
Validation prc-auc = 0.371998
Epoch 280
Validation prc-auc = 0.371255
Epoch 281
Validation prc-auc = 0.374089
Epoch 282
Validation prc-auc = 0.375348
Epoch 283
Validation prc-auc = 0.375233
Epoch 284
Loss = 3.8229e-01, PNorm = 2.6723, GNorm = 0.9389, lr_0 = 6.2203e-04
Validation prc-auc = 0.376082
Epoch 285
Validation prc-auc = 0.374831
Epoch 286
Validation prc-auc = 0.373845
Epoch 287
Validation prc-auc = 0.372464
Epoch 288
Validation prc-auc = 0.372748
Epoch 289
Loss = 3.5934e-01, PNorm = 2.6941, GNorm = 1.0086, lr_0 = 6.1671e-04
Validation prc-auc = 0.372992
Epoch 290
Validation prc-auc = 0.372147
Epoch 291
Validation prc-auc = 0.372645
Epoch 292
Validation prc-auc = 0.372711
Epoch 293
Validation prc-auc = 0.372774
Epoch 294
Loss = 3.7128e-01, PNorm = 2.7154, GNorm = 0.9698, lr_0 = 6.1144e-04
Validation prc-auc = 0.372173
Epoch 295
Validation prc-auc = 0.370747
Epoch 296
Validation prc-auc = 0.371320
Epoch 297
Validation prc-auc = 0.371360
Epoch 298
Validation prc-auc = 0.372753
Epoch 299
Loss = 3.7633e-01, PNorm = 2.7377, GNorm = 1.1067, lr_0 = 6.0621e-04
Validation prc-auc = 0.373809
Model 0 best validation prc-auc = 0.397198 on epoch 188
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.421235
Ensemble test prc-auc = 0.421235
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.4, inplace=False)
    (1): Linear(in_features=1428, out_features=1, bias=True)
  )
)
Number of parameters = 1,429
Moving model to cuda
Epoch 0
Validation prc-auc = 0.102071
Epoch 1
Validation prc-auc = 0.111187
Epoch 2
Validation prc-auc = 0.123089
Epoch 3
Validation prc-auc = 0.182926
Epoch 4
Loss = 7.1918e-01, PNorm = 1.4070, GNorm = 2.7344, lr_0 = 6.5000e-04
Validation prc-auc = 0.198912
Epoch 5
Validation prc-auc = 0.218791
Epoch 6
Validation prc-auc = 0.194633
Epoch 7
Validation prc-auc = 0.211203
Epoch 8
Validation prc-auc = 0.235192
Epoch 9
Loss = 5.7380e-01, PNorm = 1.4128, GNorm = 1.5782, lr_0 = 9.9743e-04
Validation prc-auc = 0.254630
Epoch 10
Validation prc-auc = 0.265084
Epoch 11
Validation prc-auc = 0.269617
Epoch 12
Validation prc-auc = 0.288043
Epoch 13
Validation prc-auc = 0.341461
Epoch 14
Loss = 5.4621e-01, PNorm = 1.4203, GNorm = 1.3937, lr_0 = 9.8890e-04
Validation prc-auc = 0.347652
Epoch 15
Validation prc-auc = 0.347586
Epoch 16
Validation prc-auc = 0.349671
Epoch 17
Validation prc-auc = 0.349629
Epoch 18
Validation prc-auc = 0.344143
Epoch 19
Loss = 4.8617e-01, PNorm = 1.4227, GNorm = 1.2805, lr_0 = 9.8045e-04
Validation prc-auc = 0.332347
Epoch 20
Validation prc-auc = 0.329545
Epoch 21
Validation prc-auc = 0.318091
Epoch 22
Validation prc-auc = 0.315905
Epoch 23
Validation prc-auc = 0.315511
Epoch 24
Loss = 4.4987e-01, PNorm = 1.4244, GNorm = 1.3689, lr_0 = 9.7207e-04
Validation prc-auc = 0.314899
Epoch 25
Validation prc-auc = 0.312082
Epoch 26
Validation prc-auc = 0.312126
Epoch 27
Validation prc-auc = 0.313564
Epoch 28
Validation prc-auc = 0.311242
Epoch 29
Loss = 5.2191e-01, PNorm = 1.4371, GNorm = 1.3150, lr_0 = 9.6376e-04
Validation prc-auc = 0.310616
Epoch 30
Validation prc-auc = 0.310405
Epoch 31
Validation prc-auc = 0.319534
Epoch 32
Validation prc-auc = 0.320920
Epoch 33
Validation prc-auc = 0.321002
Epoch 34
Loss = 5.0425e-01, PNorm = 1.4502, GNorm = 1.3901, lr_0 = 9.5552e-04
Validation prc-auc = 0.321314
Epoch 35
Validation prc-auc = 0.319295
Epoch 36
Validation prc-auc = 0.317793
Epoch 37
Validation prc-auc = 0.318699
Epoch 38
Validation prc-auc = 0.318468
Epoch 39
Loss = 5.4657e-01, PNorm = 1.4636, GNorm = 1.3183, lr_0 = 9.4735e-04
Validation prc-auc = 0.312575
Epoch 40
Validation prc-auc = 0.303464
Epoch 41
Validation prc-auc = 0.297777
Epoch 42
Validation prc-auc = 0.290709
Epoch 43
Validation prc-auc = 0.286581
Epoch 44
Loss = 5.1518e-01, PNorm = 1.4734, GNorm = 1.6105, lr_0 = 9.3925e-04
Validation prc-auc = 0.280495
Epoch 45
Validation prc-auc = 0.276239
Epoch 46
Validation prc-auc = 0.297455
Epoch 47
Validation prc-auc = 0.325255
Epoch 48
Validation prc-auc = 0.344754
Epoch 49
Loss = 4.6606e-01, PNorm = 1.4863, GNorm = 1.1223, lr_0 = 9.3122e-04
Validation prc-auc = 0.354304
Epoch 50
Validation prc-auc = 0.373396
Epoch 51
Validation prc-auc = 0.378052
Epoch 52
Validation prc-auc = 0.385653
Epoch 53
Validation prc-auc = 0.397359
Epoch 54
Loss = 4.7817e-01, PNorm = 1.5062, GNorm = 1.6418, lr_0 = 9.2326e-04
Validation prc-auc = 0.404204
Epoch 55
Validation prc-auc = 0.404831
Epoch 56
Validation prc-auc = 0.412248
Epoch 57
Validation prc-auc = 0.416853
Epoch 58
Validation prc-auc = 0.413507
Epoch 59
Loss = 4.4364e-01, PNorm = 1.5252, GNorm = 1.3186, lr_0 = 9.1537e-04
Validation prc-auc = 0.407875
Epoch 60
Validation prc-auc = 0.404807
Epoch 61
Validation prc-auc = 0.399645
Epoch 62
Validation prc-auc = 0.398320
Epoch 63
Validation prc-auc = 0.391414
Epoch 64
Loss = 4.9405e-01, PNorm = 1.5434, GNorm = 1.4668, lr_0 = 9.0754e-04
Validation prc-auc = 0.386794
Epoch 65
Validation prc-auc = 0.377540
Epoch 66
Validation prc-auc = 0.371845
Epoch 67
Validation prc-auc = 0.367737
Epoch 68
Validation prc-auc = 0.363353
Epoch 69
Loss = 4.4938e-01, PNorm = 1.5625, GNorm = 1.2593, lr_0 = 8.9978e-04
Validation prc-auc = 0.362918
Epoch 70
Validation prc-auc = 0.361112
Epoch 71
Validation prc-auc = 0.360686
Epoch 72
Validation prc-auc = 0.363458
Epoch 73
Validation prc-auc = 0.365185
Epoch 74
Loss = 3.8764e-01, PNorm = 1.5882, GNorm = 1.1540, lr_0 = 8.9209e-04
Validation prc-auc = 0.368188
Epoch 75
Validation prc-auc = 0.374226
Epoch 76
Validation prc-auc = 0.378353
Epoch 77
Validation prc-auc = 0.379080
Epoch 78
Validation prc-auc = 0.380041
Epoch 79
Loss = 4.4794e-01, PNorm = 1.6132, GNorm = 1.4059, lr_0 = 8.8447e-04
Validation prc-auc = 0.380796
Epoch 80
Validation prc-auc = 0.380989
Epoch 81
Validation prc-auc = 0.385351
Epoch 82
Validation prc-auc = 0.384832
Epoch 83
Validation prc-auc = 0.386680
Epoch 84
Loss = 4.9561e-01, PNorm = 1.6394, GNorm = 1.2875, lr_0 = 8.7691e-04
Validation prc-auc = 0.387208
Epoch 85
Validation prc-auc = 0.387757
Epoch 86
Validation prc-auc = 0.393658
Epoch 87
Validation prc-auc = 0.392847
Epoch 88
Validation prc-auc = 0.392080
Epoch 89
Loss = 4.4314e-01, PNorm = 1.6636, GNorm = 1.5018, lr_0 = 8.6941e-04
Validation prc-auc = 0.390047
Epoch 90
Validation prc-auc = 0.390544
Epoch 91
Validation prc-auc = 0.391256
Epoch 92
Validation prc-auc = 0.391657
Epoch 93
Validation prc-auc = 0.390617
Epoch 94
Loss = 4.3361e-01, PNorm = 1.6847, GNorm = 1.2114, lr_0 = 8.6198e-04
Validation prc-auc = 0.390745
Epoch 95
Validation prc-auc = 0.390838
Epoch 96
Validation prc-auc = 0.390795
Epoch 97
Validation prc-auc = 0.389973
Epoch 98
Validation prc-auc = 0.382056
Epoch 99
Loss = 4.5413e-01, PNorm = 1.7074, GNorm = 1.4595, lr_0 = 8.5461e-04
Validation prc-auc = 0.378824
Epoch 100
Validation prc-auc = 0.377438
Epoch 101
Validation prc-auc = 0.374825
Epoch 102
Validation prc-auc = 0.374780
Epoch 103
Validation prc-auc = 0.376225
Epoch 104
Loss = 4.2660e-01, PNorm = 1.7316, GNorm = 0.9525, lr_0 = 8.4730e-04
Validation prc-auc = 0.377640
Epoch 105
Validation prc-auc = 0.379666
Epoch 106
Validation prc-auc = 0.380106
Epoch 107
Validation prc-auc = 0.376792
Epoch 108
Validation prc-auc = 0.377352
Epoch 109
Loss = 4.4983e-01, PNorm = 1.7558, GNorm = 1.3297, lr_0 = 8.4006e-04
Validation prc-auc = 0.378789
Epoch 110
Validation prc-auc = 0.382529
Epoch 111
Validation prc-auc = 0.383902
Epoch 112
Validation prc-auc = 0.387714
Epoch 113
Validation prc-auc = 0.391551
Epoch 114
Loss = 4.3392e-01, PNorm = 1.7816, GNorm = 1.2294, lr_0 = 8.3288e-04
Validation prc-auc = 0.392369
Epoch 115
Validation prc-auc = 0.395139
Epoch 116
Validation prc-auc = 0.394845
Epoch 117
Validation prc-auc = 0.399582
Epoch 118
Validation prc-auc = 0.399820
Epoch 119
Loss = 4.2398e-01, PNorm = 1.8076, GNorm = 1.2915, lr_0 = 8.2576e-04
Validation prc-auc = 0.400563
Epoch 120
Validation prc-auc = 0.399585
Epoch 121
Validation prc-auc = 0.400861
Epoch 122
Validation prc-auc = 0.404408
Epoch 123
Validation prc-auc = 0.403987
Epoch 124
Loss = 3.6734e-01, PNorm = 1.8342, GNorm = 0.9727, lr_0 = 8.1870e-04
Validation prc-auc = 0.404648
Epoch 125
Validation prc-auc = 0.405560
Epoch 126
Validation prc-auc = 0.404517
Epoch 127
Validation prc-auc = 0.404624
Epoch 128
Validation prc-auc = 0.403928
Epoch 129
Loss = 3.7808e-01, PNorm = 1.8616, GNorm = 0.9151, lr_0 = 8.1170e-04
Validation prc-auc = 0.403845
Epoch 130
Validation prc-auc = 0.403192
Epoch 131
Validation prc-auc = 0.397893
Epoch 132
Validation prc-auc = 0.390135
Epoch 133
Validation prc-auc = 0.392324
Epoch 134
Loss = 3.9286e-01, PNorm = 1.8924, GNorm = 0.8703, lr_0 = 8.0476e-04
Validation prc-auc = 0.392298
Epoch 135
Validation prc-auc = 0.394576
Epoch 136
Validation prc-auc = 0.395620
Epoch 137
Validation prc-auc = 0.397237
Epoch 138
Validation prc-auc = 0.397608
Epoch 139
Loss = 4.2704e-01, PNorm = 1.9207, GNorm = 1.0984, lr_0 = 7.9788e-04
Validation prc-auc = 0.401166
Epoch 140
Validation prc-auc = 0.401307
Epoch 141
Validation prc-auc = 0.400943
Epoch 142
Validation prc-auc = 0.400341
Epoch 143
Validation prc-auc = 0.400334
Epoch 144
Loss = 3.6652e-01, PNorm = 1.9453, GNorm = 0.9048, lr_0 = 7.9106e-04
Validation prc-auc = 0.398824
Epoch 145
Validation prc-auc = 0.398208
Epoch 146
Validation prc-auc = 0.393821
Epoch 147
Validation prc-auc = 0.387598
Epoch 148
Validation prc-auc = 0.385073
Epoch 149
Loss = 4.4763e-01, PNorm = 1.9702, GNorm = 1.3869, lr_0 = 7.8430e-04
Validation prc-auc = 0.381228
Epoch 150
Validation prc-auc = 0.381135
Epoch 151
Validation prc-auc = 0.377665
Epoch 152
Validation prc-auc = 0.374233
Epoch 153
Validation prc-auc = 0.370424
Epoch 154
Loss = 4.2239e-01, PNorm = 1.9904, GNorm = 1.0865, lr_0 = 7.7759e-04
Validation prc-auc = 0.365318
Epoch 155
Validation prc-auc = 0.363437
Epoch 156
Validation prc-auc = 0.362609
Epoch 157
Validation prc-auc = 0.361983
Epoch 158
Validation prc-auc = 0.363308
Epoch 159
Loss = 4.2100e-01, PNorm = 2.0179, GNorm = 1.2998, lr_0 = 7.7095e-04
Validation prc-auc = 0.364877
Epoch 160
Validation prc-auc = 0.367875
Epoch 161
Validation prc-auc = 0.367530
Epoch 162
Validation prc-auc = 0.368505
Epoch 163
Validation prc-auc = 0.369390
Epoch 164
Loss = 4.1249e-01, PNorm = 2.0451, GNorm = 1.3741, lr_0 = 7.6436e-04
Validation prc-auc = 0.371549
Epoch 165
Validation prc-auc = 0.372362
Epoch 166
Validation prc-auc = 0.371671
Epoch 167
Validation prc-auc = 0.371946
Epoch 168
Validation prc-auc = 0.374941
Epoch 169
Loss = 4.4232e-01, PNorm = 2.0756, GNorm = 1.4680, lr_0 = 7.5782e-04
Validation prc-auc = 0.377199
Epoch 170
Validation prc-auc = 0.377229
Epoch 171
Validation prc-auc = 0.374558
Epoch 172
Validation prc-auc = 0.372572
Epoch 173
Validation prc-auc = 0.368669
Epoch 174
Loss = 3.5895e-01, PNorm = 2.1022, GNorm = 0.9434, lr_0 = 7.5134e-04
Validation prc-auc = 0.365185
Epoch 175
Validation prc-auc = 0.361318
Epoch 176
Validation prc-auc = 0.358895
Epoch 177
Validation prc-auc = 0.358690
Epoch 178
Validation prc-auc = 0.357953
Epoch 179
Loss = 4.5340e-01, PNorm = 2.1293, GNorm = 1.4575, lr_0 = 7.4492e-04
Validation prc-auc = 0.358707
Epoch 180
Validation prc-auc = 0.358919
Epoch 181
Validation prc-auc = 0.359197
Epoch 182
Validation prc-auc = 0.361546
Epoch 183
Validation prc-auc = 0.362267
Epoch 184
Loss = 4.0795e-01, PNorm = 2.1579, GNorm = 1.1691, lr_0 = 7.3855e-04
Validation prc-auc = 0.361557
Epoch 185
Validation prc-auc = 0.361308
Epoch 186
Validation prc-auc = 0.362873
Epoch 187
Validation prc-auc = 0.364405
Epoch 188
Validation prc-auc = 0.364040
Epoch 189
Loss = 3.6802e-01, PNorm = 2.1872, GNorm = 0.9324, lr_0 = 7.3224e-04
Validation prc-auc = 0.364011
Epoch 190
Validation prc-auc = 0.366366
Epoch 191
Validation prc-auc = 0.368853
Epoch 192
Validation prc-auc = 0.370205
Epoch 193
Validation prc-auc = 0.371254
Epoch 194
Loss = 3.9820e-01, PNorm = 2.2152, GNorm = 1.1246, lr_0 = 7.2598e-04
Validation prc-auc = 0.370424
Epoch 195
Validation prc-auc = 0.370871
Epoch 196
Validation prc-auc = 0.369926
Epoch 197
Validation prc-auc = 0.370165
Epoch 198
Validation prc-auc = 0.369072
Epoch 199
Loss = 3.9804e-01, PNorm = 2.2418, GNorm = 1.4538, lr_0 = 7.1977e-04
Validation prc-auc = 0.368877
Epoch 200
Validation prc-auc = 0.368102
Epoch 201
Validation prc-auc = 0.368389
Epoch 202
Validation prc-auc = 0.368909
Epoch 203
Validation prc-auc = 0.370645
Epoch 204
Loss = 4.4923e-01, PNorm = 2.2692, GNorm = 1.1912, lr_0 = 7.1362e-04
Validation prc-auc = 0.370927
Epoch 205
Validation prc-auc = 0.369764
Epoch 206
Validation prc-auc = 0.369005
Epoch 207
Validation prc-auc = 0.368882
Epoch 208
Validation prc-auc = 0.369027
Epoch 209
Loss = 4.2038e-01, PNorm = 2.2954, GNorm = 1.0719, lr_0 = 7.0752e-04
Validation prc-auc = 0.371454
Epoch 210
Validation prc-auc = 0.371796
Epoch 211
Validation prc-auc = 0.373116
Epoch 212
Validation prc-auc = 0.375278
Epoch 213
Validation prc-auc = 0.377338
Epoch 214
Loss = 3.5543e-01, PNorm = 2.3222, GNorm = 0.9981, lr_0 = 7.0147e-04
Validation prc-auc = 0.379690
Epoch 215
Validation prc-auc = 0.379526
Epoch 216
Validation prc-auc = 0.376512
Epoch 217
Validation prc-auc = 0.376260
Epoch 218
Validation prc-auc = 0.374895
Epoch 219
Loss = 3.6034e-01, PNorm = 2.3468, GNorm = 1.0021, lr_0 = 6.9548e-04
Validation prc-auc = 0.373182
Epoch 220
Validation prc-auc = 0.373046
Epoch 221
Validation prc-auc = 0.376331
Epoch 222
Validation prc-auc = 0.376286
Epoch 223
Validation prc-auc = 0.376313
Epoch 224
Loss = 4.4032e-01, PNorm = 2.3731, GNorm = 1.2940, lr_0 = 6.8953e-04
Validation prc-auc = 0.376421
Epoch 225
Validation prc-auc = 0.377893
Epoch 226
Validation prc-auc = 0.376992
Epoch 227
Validation prc-auc = 0.379276
Epoch 228
Validation prc-auc = 0.379830
Epoch 229
Loss = 3.6633e-01, PNorm = 2.3994, GNorm = 1.1684, lr_0 = 6.8364e-04
Validation prc-auc = 0.379535
Epoch 230
Validation prc-auc = 0.379883
Epoch 231
Validation prc-auc = 0.381232
Epoch 232
Validation prc-auc = 0.379680
Epoch 233
Validation prc-auc = 0.377512
Epoch 234
Loss = 4.3132e-01, PNorm = 2.4258, GNorm = 1.2459, lr_0 = 6.7779e-04
Validation prc-auc = 0.373668
Epoch 235
Validation prc-auc = 0.373945
Epoch 236
Validation prc-auc = 0.375289
Epoch 237
Validation prc-auc = 0.378214
Epoch 238
Validation prc-auc = 0.382216
Epoch 239
Loss = 4.2030e-01, PNorm = 2.4528, GNorm = 1.8493, lr_0 = 6.7200e-04
Validation prc-auc = 0.383050
Epoch 240
Validation prc-auc = 0.383781
Epoch 241
Validation prc-auc = 0.384932
Epoch 242
Validation prc-auc = 0.387404
Epoch 243
Validation prc-auc = 0.384987
Epoch 244
Loss = 3.4793e-01, PNorm = 2.4793, GNorm = 1.1480, lr_0 = 6.6625e-04
Validation prc-auc = 0.385425
Epoch 245
Validation prc-auc = 0.384991
Epoch 246
Validation prc-auc = 0.385072
Epoch 247
Validation prc-auc = 0.386388
Epoch 248
Validation prc-auc = 0.391398
Epoch 249
Loss = 3.9768e-01, PNorm = 2.5035, GNorm = 1.2783, lr_0 = 6.6056e-04
Validation prc-auc = 0.393265
Epoch 250
Validation prc-auc = 0.393265
Epoch 251
Validation prc-auc = 0.391525
Epoch 252
Validation prc-auc = 0.389538
Epoch 253
Validation prc-auc = 0.389725
Epoch 254
Loss = 4.2067e-01, PNorm = 2.5274, GNorm = 0.9469, lr_0 = 6.5491e-04
Validation prc-auc = 0.388537
Epoch 255
Validation prc-auc = 0.383367
Epoch 256
Validation prc-auc = 0.383168
Epoch 257
Validation prc-auc = 0.383294
Epoch 258
Validation prc-auc = 0.379502
Epoch 259
Loss = 3.6076e-01, PNorm = 2.5523, GNorm = 1.3186, lr_0 = 6.4931e-04
Validation prc-auc = 0.378649
Epoch 260
Validation prc-auc = 0.378296
Epoch 261
Validation prc-auc = 0.377733
Epoch 262
Validation prc-auc = 0.377895
Epoch 263
Validation prc-auc = 0.376727
Epoch 264
Loss = 3.5479e-01, PNorm = 2.5757, GNorm = 0.8497, lr_0 = 6.4376e-04
Validation prc-auc = 0.378036
Epoch 265
Validation prc-auc = 0.381058
Epoch 266
Validation prc-auc = 0.381427
Epoch 267
Validation prc-auc = 0.383442
Epoch 268
Validation prc-auc = 0.384710
Epoch 269
Loss = 4.1289e-01, PNorm = 2.6010, GNorm = 1.3040, lr_0 = 6.3826e-04
Validation prc-auc = 0.386491
Epoch 270
Validation prc-auc = 0.386851
Epoch 271
Validation prc-auc = 0.386417
Epoch 272
Validation prc-auc = 0.386715
Epoch 273
Validation prc-auc = 0.384847
Epoch 274
Loss = 3.4724e-01, PNorm = 2.6256, GNorm = 1.1855, lr_0 = 6.3280e-04
Validation prc-auc = 0.386674
Epoch 275
Validation prc-auc = 0.387706
Epoch 276
Validation prc-auc = 0.387715
Epoch 277
Validation prc-auc = 0.389364
Epoch 278
Validation prc-auc = 0.389231
Epoch 279
Loss = 4.0473e-01, PNorm = 2.6504, GNorm = 1.1676, lr_0 = 6.2739e-04
Validation prc-auc = 0.386948
Epoch 280
Validation prc-auc = 0.388028
Epoch 281
Validation prc-auc = 0.390717
Epoch 282
Validation prc-auc = 0.390451
Epoch 283
Validation prc-auc = 0.389035
Epoch 284
Loss = 3.2932e-01, PNorm = 2.6747, GNorm = 1.0334, lr_0 = 6.2203e-04
Validation prc-auc = 0.388138
Epoch 285
Validation prc-auc = 0.384312
Epoch 286
Validation prc-auc = 0.385244
Epoch 287
Validation prc-auc = 0.385173
Epoch 288
Validation prc-auc = 0.385778
Epoch 289
Loss = 3.7615e-01, PNorm = 2.6980, GNorm = 1.1762, lr_0 = 6.1671e-04
Validation prc-auc = 0.385021
Epoch 290
Validation prc-auc = 0.386102
Epoch 291
Validation prc-auc = 0.387760
Epoch 292
Validation prc-auc = 0.385562
Epoch 293
Validation prc-auc = 0.385440
Epoch 294
Loss = 3.7558e-01, PNorm = 2.7210, GNorm = 0.9060, lr_0 = 6.1144e-04
Validation prc-auc = 0.385366
Epoch 295
Validation prc-auc = 0.385706
Epoch 296
Validation prc-auc = 0.384692
Epoch 297
Validation prc-auc = 0.385672
Epoch 298
Validation prc-auc = 0.385884
Epoch 299
Loss = 3.7293e-01, PNorm = 2.7439, GNorm = 0.9517, lr_0 = 6.0621e-04
Validation prc-auc = 0.385702
Model 0 best validation prc-auc = 0.416853 on epoch 57
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.427678
Ensemble test prc-auc = 0.427678
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.371223
	Seed 1 ==> test prc-auc = 0.431951
	Seed 2 ==> test prc-auc = 0.360090
	Seed 3 ==> test prc-auc = 0.427028
	Seed 4 ==> test prc-auc = 0.469428
	Seed 5 ==> test prc-auc = 0.359178
	Seed 6 ==> test prc-auc = 0.449984
	Seed 7 ==> test prc-auc = 0.362720
	Seed 8 ==> test prc-auc = 0.421235
	Seed 9 ==> test prc-auc = 0.427678
Overall test prc-auc = 0.408051 +/- 0.038879
Elapsed time = 0:03:12
